Details of the Drug

General Information of Drug (ID: DMOJ8QR)

Drug Name
PMID23312943C21
Synonyms GTPL8135; BDBM50425862
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): 1 Molecular Weight (mw) 461.4
Topological Polar Surface Area (xlogp) 5.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H26Cl2N6O
IUPAC Name
2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidine-2,4-diamine
Canonical SMILES
CC1=NOC(=C1)C2=CN=C(N=C2NC3CCC(CC3)N(C)C)NC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C22H26Cl2N6O/c1-13-8-20(31-29-13)19-12-25-22(27-17-10-14(23)9-15(24)11-17)28-21(19)26-16-4-6-18(7-5-16)30(2)3/h8-12,16,18H,4-7H2,1-3H3,(H2,25,26,27,28)
InChIKey
ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71553154
TTD ID
D0O6OH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MEK kinase kinase 4 (MAP4K4) TT6NI13 M4K4_HUMAN Inhibitor [1]
Tyrosine-protein kinase SYK (SYK) TTOU65C KSYK_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 Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett. 2013 Feb 15;23(4):1051-5.
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 Aminoquinazoline and pyridopyrimidine derivatives. US9592235.
12 Discovery of selective 4-Amino-pyridopyrimidine inhibitors of MAP4K4 using fragment-based lead identification and optimization. J Med Chem. 2014 Apr 24;57(8):3484-93.