General Information of Drug (ID: DMPCTED)

Drug Name
PMID23521020C7k
Synonyms GTPL8164; BDBM50430865; ZINC95592818
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): 0 Molecular Weight (mw) 386.8
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H15ClN4O
IUPAC Name
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)Cl)C#CC3=CN4C(=CC=N4)N=C3
InChI
InChI=1S/C22H15ClN4O/c1-15-5-7-18(22(28)26-20-4-2-3-19(23)12-20)11-17(15)8-6-16-13-24-21-9-10-25-27(21)14-16/h2-5,7,9-14H,1H3,(H,26,28)
InChIKey
PSBGROLQRNSAMY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71624791
TTD ID
D0BL0O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epithelial discoidin domain receptor 1 (DDR1) TTI1FPZ DDR1_HUMAN Inhibitor [1]
Tyrosine-protein kinase Kit (KIT) TTX41N9 KIT_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
Tyrosine-protein kinase Kit (KIT) DTT KIT 2.06E-01 -0.1 -0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors. J Med Chem. 2013 Apr 25;56(8):3281-95.