Details of the Drug

General Information of Drug (ID: DMVPW1G)

Drug Name
PMID21123062C27
Synonyms GTPL8210; BDBM50334085
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 511
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H28ClFN6O2
IUPAC Name
2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
Canonical SMILES
CCN1C(=O)CCC(C2=C1C=C(C=C2)NC3=NC=C(C(=N3)NC4=C(C=CC=C4F)C(=O)NC)Cl)(C)C
InChI
InChI=1S/C26H28ClFN6O2/c1-5-34-20-13-15(9-10-17(20)26(2,3)12-11-21(34)35)31-25-30-14-18(27)23(33-25)32-22-16(24(36)29-4)7-6-8-19(22)28/h6-10,13-14H,5,11-12H2,1-4H3,(H,29,36)(H2,30,31,32,33)
InChIKey
KHBUKOVUBUJCGM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50942314
TTD ID
D0RO9R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NDR2 protein kinase (STK38L) TTNM4ZH ST38L_HUMAN Inhibitor [1]
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Inhibitor [1]
TGF-beta-stimulated factor 1 (STK16) TTFGN19 STK16_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Fused bicyclic derivatives of 2,4-diaminopyrimidine as c-Met inhibitors. Bioorg Med Chem Lett. 2011 Jan 1;21(1):164-7.