Details of the Drug

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]
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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

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]

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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
Tyrosine-protein kinase Kit (KIT)	DTT	KIT	2.06E-01	-0.1	-0.14

Molecular Expression Atlas (MEA)

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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.