Details of the Drug

General Information of Drug (ID: DM1RP5Q)

Drug Name
K00592a
Synonyms
K00592a; CHEMBL471901; SCHEMBL1222899; GTPL6047; MolPort-044-561-482; ZINC2007259; BDBM50249319; 2-(2-aminoethylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide; 2-[(2-aminoethyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxamide
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) 340.3
Topological Polar Surface Area (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C14H15F3N6O
IUPAC Name
2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
Canonical SMILES
C1=CC(=CC(=C1)NC2=NC(=NC=C2C(=O)N)NCCN)C(F)(F)F
InChI
InChI=1S/C14H15F3N6O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23)
InChIKey
FQNFLNSVHWCZML-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549296
TTD ID
D0T4MJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase SYK (SYK) TTOU65C KSYK_HUMAN Inhibitor [1]
Tyrosine-protein kinase ZAP-70 (ZAP-70) TTUMHT8 ZAP70_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 SYK (SYK) DTT SYK 5.20E-02 -0.57 -0.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthetic studies on novel Syk inhibitors. Part 1: Synthesis and structure-activity relationships of pyrimidine-5-carboxamide derivatives. Bioorg Med Chem. 2005 Aug 15;13(16):4936-51.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2230).
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Company report (Portola Pharmaceuticals)
5 J Clin Oncol 32:5s, 2014 (suppl; abstr 8580).
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 An open-label phase 2 trial of entospletinib (GS-9973), a selective spleen tyrosine kinase inhibitor, in chronic lymphocytic leukemia. Blood. 2015 Apr 9;125(15):2336-43.
8 Clinical pipeline report, company report or official report of Hanmi Pharmaceutical.
9 Advances in kinase inhibition: treating rheumatic diseases and beyond. Curr Opin Rheumatol. 2014 March; 26(2): 237-243.
10 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11 Compounds and compositions as kinase inhibitors. US8546370.
12 Identification of binding specificity-determining features in protein families. J Med Chem. 2012 Mar 8;55(5):1926-39.