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]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

386.8

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
2	Quinazolinedione derivative. US9567304.
3	Thieno[3,2-D]pyrimidine derivatives having inhibitory activity for protein kinases. US9156852.
4	Benzamide derivative. US9695118.
5	Fused 2-aminothiazole compounds. US8765747.
6	A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
7	Preclinical overview of sorafenib, a multikinase inhibitor that targets both Raf and VEGF and PDGF receptor tyrosine kinase signaling.Mol Cancer Ther.2008 Oct;7(10):3129-40.
8	New anilinophthalazines as potent and orally well absorbed inhibitors of the VEGF receptor tyrosine kinases useful as antagonists of tumor-driven a... J Med Chem. 2000 Jun 15;43(12):2310-23.
9	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
10	Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
11	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
12	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
13	Metabolism and bioactivation of famitinib, a novel inhibitor of receptor tyrosine kinase, in cancer patients. Br J Pharmacol. 2013 Apr;168(7):1687-706.
14	National Cancer Institute Drug Dictionary (drug id 452042).