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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:15:21 UTC

Update Date

2021-09-26 23:09:05 UTC

HMDB ID

HMDB0254805

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

Description

MLN8054 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). MLN8054 is a moderately basic compound (based on its pKa). MLN8054 treatment results in G2/M accumulation and spindle defects and inhibits proliferation in multiple cultured human tumor cells lines. MLN8054 inhibits recombinant Aurora A kinase activity in vitro and is selective for Aurora A over the family member Aurora B in cultured cells. MLN8054 has been used in trials studying the treatment of Colon Neoplasm, Breast Neoplasm, Bladder Neoplasm, Pancreatic Neoplasm, and Advanced Malignancies. MLN8054 is a selective small-molecule Aurora A kinase inhibitor that has entered Phase I clinical trials for advanced solid tumors. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 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


  Mrv0541 05041413582D          

 34 38  0  0  0  0            999 V2000
    5.1128    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -1.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -0.1497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -2.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -3.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 25  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 24  1  0  0  0  0
 34 24  2  0  0  0  0
M  END

HMDB0254805
     RDKit          3D
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amin...
 49 53  0  0  0  0  0  0  0  0999 V2000
    8.4212    2.6853    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    1.7155   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    1.2146   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    1.1047   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.0397   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.5470   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.1064   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.8047   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.2916    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.9108    0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.4488    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.7072    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5574    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.0730    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4705    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7735    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -3.7210    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -3.3730    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -4.6173    0.9128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.0658    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.1015    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2386    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.4296   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.6815   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    2.5521    0.8670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.0356   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691    1.1838   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -0.0285   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.3964   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.5819   -1.6022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2695    1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.3631    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    0.9489    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.5415    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    1.1150   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -0.3079   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.3856   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.7884   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.4217    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.9793    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -4.7547    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.7034    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    3.0044   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192    1.4986   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -0.6845   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.4228    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.8654    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.3327    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.3821    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
 14  9  1  0
 21 15  1  0
 29 23  1  0
 32 12  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 32 46  1  0
 32 47  1  0
 33 48  1  0
 34 49  1  0
M  END


  Mrv0541 05041413582D          

 34 38  0  0  0  0            999 V2000
    5.1128    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -1.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    2.0847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137   -0.1497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -2.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -3.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 25  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 24  1  0  0  0  0
 34 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254805

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

> <INCHI_KEY>
HHFBDROWDBDFBR-UHFFFAOYSA-N

> <FORMULA>
C25H15ClF2N4O2

> <MOLECULAR_WEIGHT>
476.862

> <EXACT_MASS>
476.085159861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80714230573007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.0668802779827

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.474916501847535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590908345164207

> <JCHEM_PKA_STRONGEST_BASIC>
2.814477152935418

> <JCHEM_POLAR_SURFACE_AREA>
87.47

> <JCHEM_REFRACTIVITY>
124.49639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254805
     RDKit          3D
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amin...
 49 53  0  0  0  0  0  0  0  0999 V2000
    8.4212    2.6853    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    1.7155   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    1.2146   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    1.1047   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.0397   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.5470   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.1064   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.8047   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.2916    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.9108    0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.4488    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.7072    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5574    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.0730    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4705    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7735    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -3.7210    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -3.3730    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -4.6173    0.9128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.0658    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.1015    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2386    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.4296   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.6815   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    2.5521    0.8670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.0356   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691    1.1838   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -0.0285   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.3964   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.5819   -1.6022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2695    1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.3631    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    0.9489    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.5415    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    1.1150   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -0.3079   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.3856   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.7884   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.4217    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.9793    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -4.7547    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.7034    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    3.0044   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192    1.4986   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -0.6845   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.4228    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.8654    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.3327    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.3821    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
 14  9  1  0
 21 15  1  0
 29 23  1  0
 32 12  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 32 46  1  0
 32 47  1  0
 33 48  1  0
 34 49  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   27  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   19                                                       
CONECT    3    1   20                                                       
CONECT    4    7   13                                                       
CONECT    5    8   13                                                       
CONECT    6    9   15                                                       
CONECT    7    4   16                                                       
CONECT    8    5   16                                                       
CONECT    9    6   17                                                       
CONECT   10   15   18                                                       
CONECT   11   14   29                                                       
CONECT   12   14   30                                                       
CONECT   13    4    5   24                                                  
CONECT   14   11   12   22                                                  
CONECT   15    6   10   26                                                  
CONECT   16    7    8   31                                                  
CONECT   17    9   18   22                                                  
CONECT   18   10   17   23                                                  
CONECT   19    2   21   27                                                  
CONECT   20    3   21   28                                                  
CONECT   21   19   20   23                                                  
CONECT   22   14   17   32                                                  
CONECT   23   18   21   29                                                  
CONECT   24   13   33   34                                                  
CONECT   25   30   31   32                                                  
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   11   23                                                       
CONECT   30   12   25                                                       
CONECT   31   16   25                                                       
CONECT   32   22   25                                                       
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0254805
HETATM    1  O1  UNL     1       8.421   2.685   0.130  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.130   1.715  -0.614  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.038   1.215  -1.529  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.815   1.105  -0.515  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.460   0.040  -1.314  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.231  -0.547  -1.236  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.249  -0.106  -0.339  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.022  -0.805  -0.333  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.853  -0.292   0.218  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.779   0.911   0.782  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.679   1.449   1.326  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.468   0.707   1.306  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.380  -0.557   0.710  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.723  -1.073   0.175  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.544  -1.470   0.644  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.130  -2.774   0.735  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.145  -3.721   0.818  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.494  -3.373   0.811  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -4.728  -4.617   0.913  1.00  0.00          CL  
HETATM   20  C14 UNL     1      -3.874  -2.066   0.718  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.873  -1.102   0.629  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.387   0.239   0.492  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.586   0.430  -0.266  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.204   1.681  -0.092  1.00  0.00           C  
HETATM   25  F1  UNL     1      -4.732   2.552   0.867  1.00  0.00           F  
HETATM   26  C19 UNL     1      -6.268   2.036  -0.869  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.769   1.184  -1.844  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.148  -0.029  -1.995  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.073  -0.396  -1.219  1.00  0.00           C  
HETATM   30  F2  UNL     1      -4.483  -1.582  -1.602  1.00  0.00           F  
HETATM   31  N4  UNL     1      -2.842   1.270   1.080  1.00  0.00           N  
HETATM   32  C23 UNL     1      -1.662   1.363   1.954  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.588   0.949   0.460  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.854   1.541   0.368  1.00  0.00           C  
HETATM   35  H1  UNL     1      10.028   1.115  -1.353  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.224  -0.308  -2.016  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.994  -1.386  -1.888  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.010  -1.788  -0.779  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.697   2.422   1.760  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.086  -2.979   0.733  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.867  -4.755   0.889  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.908  -1.703   0.760  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.741   3.004  -0.729  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.619   1.499  -2.443  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.556  -0.684  -2.766  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.388   2.423   2.032  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.852   0.865   2.921  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.899   1.333   1.176  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.112   2.382   1.010  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5    5   34
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   33
CONECT    8    9   38
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   39
CONECT   12   13   32
CONECT   13   14   14   15
CONECT   15   16   16   21
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   20   21   21   42
CONECT   21   22
CONECT   22   23   31   31
CONECT   23   24   24   29
CONECT   24   25   26
CONECT   26   27   27   43
CONECT   27   28   44
CONECT   28   29   29   45
CONECT   29   30
CONECT   31   32
CONECT   32   46   47
CONECT   33   34   34   48
CONECT   34   49
END

HMDB0254805
     RDKit          3D
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amin...
 49 53  0  0  0  0  0  0  0  0999 V2000
    8.4212    2.6853    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    1.7155   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    1.2146   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    1.1047   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.0397   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.5470   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.1064   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.8047   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.2916    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.9108    0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.4488    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.7072    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5574    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.0730    0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.4705    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7735    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -3.7210    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -3.3730    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -4.6173    0.9128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -2.0658    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.1015    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.2386    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.4296   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.6815   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    2.5521    0.8670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.0356   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691    1.1838   -1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -0.0285   -1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.3964   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.5819   -1.6022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.2695    1.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.3631    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    0.9489    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.5415    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    1.1150   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -0.3079   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.3856   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.7884   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    2.4217    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.9793    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -4.7547    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.7034    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    3.0044   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192    1.4986   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5557   -0.6845   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    2.4228    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    0.8654    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.3327    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.3821    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 31  2  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
 14  9  1  0
 21 15  1  0
 29 23  1  0
 32 12  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 32 46  1  0
 32 47  1  0
 33 48  1  0
 34 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-((9-chloro-7-(2,6-Difluorophenyl)-5H-pyrimidol(5,4-D)(2)benzazepin-2-yl)amino)benzoic acid	MeSH
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoate	Generator

Chemical Formula

C₂₅H₁₅ClF₂N₄O₂

Average Molecular Weight

476.862

Monoisotopic Molecular Weight

476.085159861

IUPAC Name

4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

Traditional Name

4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

InChI Identifier

InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

InChI Key

HHFBDROWDBDFBR-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
Benzoic acid
Benzoic acid or derivatives
Aniline or substituted anilines
Benzoyl
Azepine
Halobenzene
Fluorobenzene
Aminopyrimidine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Aryl chloride
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organofluoride
Organochloride
Imine
Organohalogen compound
Hydrocarbon derivative
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	5.2	ALOGPS
logP	6.07	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.5 m³·mol⁻¹	ChemAxon
Polarizability	46.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.472	30932474
DeepCCS	[M-H]-	205.076	30932474
DeepCCS	[M-2H]-	237.96	30932474
DeepCCS	[M+Na]+	213.385	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid	OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1	5660.2	Standard polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid	OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1	4177.9	Standard non polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid	OC(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1	4243.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)C=C1	3885.7	Semi standard non polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)C=C1	3655.8	Standard non polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C)C=C1	4958.2	Standard polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4180.0	Semi standard non polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4028.5	Standard non polar	33892256
4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(C2=NC=C3CN=C(C4=C(F)C=CC=C4F)C4=CC(Cl)=CC=C4C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4990.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ce9-0007900000-f3e1e962b679f6f1e62e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 10V, Positive-QTOF	splash10-056r-0000900000-c8654a8f1825c123b283	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 20V, Positive-QTOF	splash10-053r-0101900000-103851b0e59b0067cfe9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 40V, Positive-QTOF	splash10-002u-1496500000-8b3d17c4e30513aee746	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 10V, Negative-QTOF	splash10-004i-0000900000-48a9db0063a0fcfdfeb2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 20V, Negative-QTOF	splash10-003r-0101900000-741b712c46e7687bc56c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid 40V, Negative-QTOF	splash10-02tl-4709400000-08841f5b4f1e067ddfd3	2017-07-26	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

DB13061

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11712649

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 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (HMDB0254805)

MOL for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D MOL for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D SDF for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D-SDF for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

PDB for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D PDB for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

SMILES for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

INCHI for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

Structure for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

3D Structure for HMDB0254805 (4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra