Details of the Drug

General Information of Drug (ID: DMJFOGW)

Drug Name
PMID17600705C23
Synonyms GTPL8146; BDBM26166
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) 371.4
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H17N5O3S
IUPAC Name
3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
Canonical SMILES
CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC(=CC=C3)S(=O)(=O)N
InChI
InChI=1S/C17H17N5O3S/c1-11-5-6-13(23)10-15(11)21-16-7-8-19-17(22-16)20-12-3-2-4-14(9-12)26(18,24)25/h2-10,23H,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKey
LKLIRPMEYRVLFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23657507
TTD ID
D04TLI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Tyrosine-protein kinase Lyn (JTK8) TT1RWNJ LYN_HUMAN Inhibitor [1]
Tyrosine-protein kinase SYK (SYK) TTOU65C KSYK_HUMAN Inhibitor [1]
Tyrosine-protein kinase TXK (TXK) TT8M1DP TXK_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
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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2 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.
3 National Cancer Institute Drug Dictionary (drug id 596693).
4 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
5 Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
6 Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
7 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
8 Discovery of a (1H-benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) inhibitor of insulin-like growth factor I receptor kinase with in vivo antitum... J Med Chem. 2005 Sep 8;48(18):5639-43.
9 Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.
10 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).
11 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12 Company report (Portola Pharmaceuticals)
13 J Clin Oncol 32:5s, 2014 (suppl; abstr 8580).
14 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
15 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.
16 Clinical pipeline report, company report or official report of Hanmi Pharmaceutical.
17 Advances in kinase inhibition: treating rheumatic diseases and beyond. Curr Opin Rheumatol. 2014 March; 26(2): 237-243.
18 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
19 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
20 Inhibitors of JAK-family kinases: an update on the patent literature 2013-2015, part 2.Expert Opin Ther Pat. 2017 Feb;27(2):145-161.
21 Discovery of type II inhibitors of TGFbeta-activated kinase 1 (TAK1) and mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2). J Med Chem. 2015 Jan 8;58(1):183-96.