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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:33 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248139

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alisertib

Description

Alisertib, also known as MLN8237, belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Alisertib is a drug which is used for the treatment of various forms of cancer. Based on a literature review a significant number of articles have been published on Alisertib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alisertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alisertib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306131721582D          

 37 41  0  0  0  0            999 V2000
    0.4531    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -0.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -4.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -4.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -5.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.9347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END

HMDB0248139
     RDKit          3D
Alisertib
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.9574    1.6244   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.2649   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.4267   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.2000   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.4785   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.2222   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.2979    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.5651    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.0051    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1313    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.1996    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    0.5894    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.2745    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.2350    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.2366    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.2169    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    4.4519    3.3746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.2589    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.2690    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.3402    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    0.8641   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    2.1305   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    3.1528   -0.3085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    2.4613   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    1.4873   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.1806   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.1443   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.4875   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -2.5183   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.9289    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.7272    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.8146   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.4558   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.7643   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -2.4433   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -1.8401   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.7968   -2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    2.0647   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.8609    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.1748   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    1.2694   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.2563    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -3.0569    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    2.1665    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    4.0100    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.1671    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    3.4877   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    1.7607   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228   -0.5756   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -2.3837   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -3.4978   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255   -2.5337    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.7296    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.9023    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.4024   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -3.5236   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.4468   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  3  1  0
 12  7  1  0
 19 13  1  0
 27 21  1  0
 31 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 37 57  1  0
M  END


  Mrv1652306131721582D          

 37 41  0  0  0  0            999 V2000
    0.4531    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -0.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -4.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -4.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -5.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.9347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248139

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2OC)=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

> <INCHI_KEY>
ZLHFILGSQDJULK-UHFFFAOYSA-N

> <FORMULA>
C27H20ClFN4O4

> <MOLECULAR_WEIGHT>
518.93

> <EXACT_MASS>
518.115711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
52.183515883887765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.499039055802904

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.14817491540725

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276348670213104

> <JCHEM_PKA_STRONGEST_BASIC>
3.0116779666277096

> <JCHEM_POLAR_SURFACE_AREA>
105.93000000000002

> <JCHEM_REFRACTIVITY>
137.2064

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248139
     RDKit          3D
Alisertib
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.9574    1.6244   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.2649   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.4267   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.2000   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.4785   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.2222   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.2979    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.5651    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.0051    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1313    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.1996    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    0.5894    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.2745    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.2350    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.2366    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.2169    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    4.4519    3.3746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.2589    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.2690    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.3402    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    0.8641   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    2.1305   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    3.1528   -0.3085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    2.4613   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    1.4873   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.1806   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.1443   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.4875   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -2.5183   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.9289    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.7272    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.8146   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.4558   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.7643   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -2.4433   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -1.8401   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.7968   -2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    2.0647   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.8609    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.1748   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    1.2694   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.2563    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -3.0569    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    2.1665    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    4.0100    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.1671    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    3.4877   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    1.7607   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228   -0.5756   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -2.3837   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -3.4978   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255   -2.5337    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.7296    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.9023    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.4024   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -3.5236   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.4468   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  3  1  0
 12  7  1  0
 19 13  1  0
 27 21  1  0
 31 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 37 57  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       0.846   0.745   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.279   1.307   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.509   2.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.305   3.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.534   5.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.968   5.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.172   4.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.942   3.393   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.146   2.433   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.534   3.101   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.921   2.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264   0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.787   0.702   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.350  -0.732   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.389  -1.936   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.867  -1.706   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.304  -0.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.764  -0.273   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.804   0.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.281   0.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.718  -0.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.678  -1.936   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.201  -1.706   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       1.196  -0.961   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0       9.952  -3.369   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.992  -4.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.469  -4.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.509  -5.548   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.071  -6.982   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.594  -7.211   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.554  -6.007   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.157  -8.645   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.680  -8.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.111  -8.186   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.588  -7.956   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.674  -9.619   0.000  0.00  0.00           O+0
HETATM   37  F   UNK     0       5.605   5.478   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   15   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    7                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0248139
HETATM    1  C1  UNL     1       7.957   1.624  -0.912  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.778   0.265  -1.167  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.586  -0.427  -1.032  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.433   0.200  -0.616  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.215  -0.479  -0.471  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.059   0.222  -0.040  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.777  -0.298   0.171  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.395  -1.565   0.006  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.121  -2.005   0.231  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.832  -1.131   0.647  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.424   0.200   0.818  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.816   0.589   0.591  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.302   1.275   1.297  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.634   2.235   2.008  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.310   3.237   2.666  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.708   3.217   2.572  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -3.633   4.452   3.375  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -3.390   2.259   1.861  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.678   1.269   1.203  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.491   0.340   0.435  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.664   0.864  -0.201  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.055   2.131  -0.420  1.00  0.00           C  
HETATM   23  F1  UNL     1      -4.140   3.153  -0.309  1.00  0.00           F  
HETATM   24  C18 UNL     1      -6.297   2.461  -0.899  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.226   1.487  -1.192  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.870   0.181  -0.990  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.630  -0.144  -0.509  1.00  0.00           C  
HETATM   28  O2  UNL     1      -5.334  -1.487  -0.327  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.233  -2.518  -0.609  1.00  0.00           C  
HETATM   30  N4  UNL     1      -3.234  -0.929   0.326  1.00  0.00           N  
HETATM   31  C23 UNL     1      -2.155  -1.727   0.877  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.242  -1.815  -0.771  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.421  -2.456  -1.197  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.600  -1.764  -1.329  1.00  0.00           C  
HETATM   35  C27 UNL     1       7.817  -2.443  -1.772  1.00  0.00           C  
HETATM   36  O3  UNL     1       8.910  -1.840  -1.903  1.00  0.00           O  
HETATM   37  O4  UNL     1       7.792  -3.797  -2.063  1.00  0.00           O  
HETATM   38  H1  UNL     1       8.797   2.065  -1.491  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.085   1.861   0.168  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.049   2.175  -1.244  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.442   1.269  -0.383  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.195   1.256   0.139  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.088  -3.057   0.068  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.437   2.166   2.021  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.827   4.010   3.232  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.463   2.167   1.818  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.583   3.488  -1.061  1.00  0.00           H  
HETATM   48  H11 UNL     1      -8.202   1.761  -1.569  1.00  0.00           H  
HETATM   49  H12 UNL     1      -7.623  -0.576  -1.231  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.752  -2.384  -1.590  1.00  0.00           H  
HETATM   51  H14 UNL     1      -5.754  -3.498  -0.603  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.025  -2.534   0.177  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.179  -2.730   0.368  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.367  -1.902   1.936  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.350  -2.402  -0.686  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.417  -3.524  -1.430  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.409  -4.447  -1.414  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   41
CONECT    5    6   32   32
CONECT    6    7   42
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   43
CONECT   10   11   31
CONECT   11   12   12   13
CONECT   13   14   14   19
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   18
CONECT   18   19   19   46
CONECT   19   20
CONECT   20   21   30   30
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   28   29
CONECT   29   50   51   52
CONECT   30   31
CONECT   31   53   54
CONECT   32   33   55
CONECT   33   34   34   56
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   57
END

HMDB0248139
     RDKit          3D
Alisertib
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.9574    1.6244   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.2649   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.4267   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.2000   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.4785   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.2222   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.2979    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.5651    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.0051    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1313    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.1996    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    0.5894    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.2745    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    2.2350    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.2366    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.2169    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    4.4519    3.3746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.2589    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.2690    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.3402    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    0.8641   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    2.1305   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    3.1528   -0.3085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    2.4613   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    1.4873   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.1806   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -0.1443   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.4875   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -2.5183   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.9289    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.7272    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.8146   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -2.4558   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.7643   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -2.4433   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102   -1.8401   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -3.7968   -2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    2.0647   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.8609    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.1748   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    1.2694   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.2563    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -3.0569    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    2.1665    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    4.0100    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    2.1671    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    3.4877   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    1.7607   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228   -0.5756   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -2.3837   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -3.4978   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255   -2.5337    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.7296    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.9023    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.4024   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -3.5236   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.4468   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 20 30  2  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34  3  1  0
 12  7  1  0
 19 13  1  0
 27 21  1  0
 31 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 37 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MLN8237	HMDB
4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoate	HMDB

Chemical Formula

C₂₇H₂₀ClFN₄O₄

Average Molecular Weight

518.93

Monoisotopic Molecular Weight

518.115711

IUPAC Name

4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid

Traditional Name

4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2OC)=CC=C1C(O)=O

InChI Identifier

InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

InChI Key

ZLHFILGSQDJULK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
O-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Methoxyaniline
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aniline or substituted anilines
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Azepine
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Amino acid or derivatives
Ketimine
Amino acid
Secondary amine
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Imine
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5	ALOGPS
logP	5.5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	3.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.21 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.294	30932474
DeepCCS	[M-H]-	213.899	30932474
DeepCCS	[M-2H]-	246.782	30932474
DeepCCS	[M+Na]+	222.207	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	222.6	32859911
AllCCS	[M+Na]+	223.1	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	208.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alisertib	COC1=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2OC)=CC=C1C(O)=O	6164.2	Standard polar	33892256
Alisertib	COC1=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2OC)=CC=C1C(O)=O	4357.7	Standard non polar	33892256
Alisertib	COC1=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2OC)=CC=C1C(O)=O	4656.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alisertib,2TMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	4233.5	Semi standard non polar	33892256
Alisertib,2TMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3923.3	Standard non polar	33892256
Alisertib,2TMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	5620.3	Standard polar	33892256
Alisertib,2TBDMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4509.3	Semi standard non polar	33892256
Alisertib,2TBDMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4274.9	Standard non polar	33892256
Alisertib,2TBDMS,isomer #1	COC1=CC(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	5590.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alisertib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisertib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisertib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisertib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 10V, Positive-QTOF	splash10-0gbc-0007490000-b783c9395803155f661f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 20V, Positive-QTOF	splash10-0v4i-0203950000-1598ef392956d6a5bc61	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 40V, Positive-QTOF	splash10-01pd-0129100000-8bb7f5146da50ecf2dae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 10V, Negative-QTOF	splash10-01b9-0000890000-fb73a16c216c6ae225ae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 20V, Negative-QTOF	splash10-05fr-0100920000-bc27235f15a7cffc148a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 40V, Negative-QTOF	splash10-0a4i-1201900000-d8f3e0910ba1f8b30833	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 10V, Positive-QTOF	splash10-0udi-0000090000-82636c44d0f033f634c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 20V, Positive-QTOF	splash10-0udi-0000290000-d7c967c03d3d5b420cc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 40V, Positive-QTOF	splash10-05fu-0303910000-8046712394df14e60d40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 10V, Negative-QTOF	splash10-014i-0000390000-428f8978a81c483fdcd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 20V, Negative-QTOF	splash10-0a4i-1001900000-68715e57f4cd013994a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisertib 40V, Negative-QTOF	splash10-053u-5002900000-c4fd5bce26cd550242ae	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB05220

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24700147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alisertib

METLIN ID

Not Available

PubChem Compound

24771867

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alisertib (HMDB0248139)

MOL for HMDB0248139 (Alisertib)

3D MOL for HMDB0248139 (Alisertib)

3D SDF for HMDB0248139 (Alisertib)

3D-SDF for HMDB0248139 (Alisertib)

PDB for HMDB0248139 (Alisertib)

3D PDB for HMDB0248139 (Alisertib)

SMILES for HMDB0248139 (Alisertib)

INCHI for HMDB0248139 (Alisertib)

Structure for HMDB0248139 (Alisertib)

3D Structure for HMDB0248139 (Alisertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra