Details of the Drug

General Information of Drug (ID: DMWS7O9)

Drug Name
PMID23099093C17d
Synonyms GTPL8196; ZINC95559591; BDBM50401900
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) 450.6
Topological Polar Surface Area (xlogp) 4.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H34N6O2
IUPAC Name
N-[3-[[5-cyclopropyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
Canonical SMILES
C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
InChIKey
CJPMSUUANYLPET-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44465558
TTD ID
D03BJF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Inhibitor of nuclear factor kappa-B kinase (IKK) TTRPDBG NOUNIPROTAC Inhibitor [1]
Microtubule affinity regulating kinase 3 (MARK3) TT3DCYJ MARK3_HUMAN Inhibitor [1]
NF-kappa-B-activating kinase (TBK1) TTH5TC2 TBK1_HUMAN Inhibitor [1]
TGF-beta-activated kinase 1 (MAP3K7) TTJQT60 M3K7_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
Microtubule affinity regulating kinase 3 (MARK3) DTT MARK3 2.18E-06 0.13 0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of a novel series of pyrimidines as potent inhibitors of TBK1/IKKepsilon kinases. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7169-73.
2 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.
3 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: 2082).
4 Novel NF-B inhibitors: a patent review (2011 - 2014).Expert Opin Ther Pat. 2015 Mar;25(3):319-34.
5 Inhibition of NF-kappa B activation by arsenite through reaction with a critical cysteine in the activation loop of Ikappa B kinase. J Biol Chem. 2000 Nov 17;275(46):36062-6.
6 Novel IKK inhibitors: beta-carbolines. Bioorg Med Chem Lett. 2003 Jul 21;13(14):2419-22.
7 Novel cross-talk within the IKK family controls innate immunity. Biochem J. 2011 Feb 15;434(1):93-104.
8 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
9 IkappaB kinase, a molecular target for inhibition by 4-hydroxy-2-nonenal. J Biol Chem. 2001 May 25;276(21):18223-8.
10 A highly selective inhibitor of I kappa B kinase, BMS-345541, blocks both joint inflammation and destruction in collagen-induced arthritis in mice. Arthritis Rheum. 2003 Sep;48(9):2652-9.
11 TBK1 inhibitors: a review of patent literature (2011 - 2014).Expert Opin Ther Pat. 2015;25(12):1385-96.
12 National Cancer Institute Drug Dictionary (drug id 577812).