Details of the Drug

General Information of Drug (ID: DMCOHKU)

Drug Name

PMID21967808CR-16

Synonyms

GTPL8213; BDBM50361564

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

595.1

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C29H32ClFN8O3
IUPAC Name: N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
Canonical SMILES: CC1(C[C@H](C(=O)NC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NC4=C(C=CC=C4F)C(=O)NC)Cl)NC(=O)N5CCCC5)C
InChI: InChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
InChIKey: HGSNUBHWAMMKIR-JOCHJYFZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
IL-1 receptor-associated kinase 3 (IRAK3)	TTBPJOK	IRAK3_HUMAN	Inhibitor	[1]
Proto-oncogene c-Met (MET)	TTNDSF4	MET_HUMAN	Inhibitor	[1]
Serine/threonine-protein kinase ULK1 (ULK1)	TT4D7MJ	ULK1_HUMAN	Inhibitor	[1]
Sugen kinase 110 (SBK3)	TTYNM3X	SBK3_HUMAN	Inhibitor	[1]
Tie-1 tyrosine kinase receptor (TIE1)	TTT4236	TIE1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Met (MET)	DTT	MET	1.08E-03	-0.24	-0.4

Molecular Expression Atlas (MEA)

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References

1	Improvement in oral bioavailability of 2,4-diaminopyrimidine c-Met inhibitors by incorporation of a 3-amidobenzazepin-2-one group. Bioorg Med Chem. 2011 Nov 1;19(21):6274-84.