Details of the Drug

General Information of Drug (ID: DMYDTJ6)

Drug Name
CEP-11981
Synonyms
CEP-11981; UNII-J8AY0Z4CBP; 856691-93-5; J8AY0Z4CBP; CHEMBL2010872; BOL-303213X; compound 11b [PMID 22148921]; GTPL8189; SCHEMBL2439310; DTXSID80234942; CEP11981; BDBM50379186; CEP 11981; 4H-Indazolo(5,4-a)pyrrolo(3,4-C)carbazol-4-one, 2,5,6,11,12,13-hexahydro-2-methyl-11-(2-methylpropyl)-8-(2-pyrimidinylamino)-; Z-3152
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 477.6
Topological Polar Surface Area (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H27N7O
IUPAC Name
19-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
Canonical SMILES
CC(C)CN1C2=C(C=C(C=C2)NC3=NC=CC=N3)C4=C1C5=C(C6=CN(N=C6CC5)C)C7=C4CNC7=O
InChI
InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
InChIKey
AEULIVPVIDOLIN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11751922
CAS Number
856691-93-5
TTD ID
D0FD6D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiopoietin 1 receptor (TEK) TT9VGXW TIE2_HUMAN Modulator [3]
Vascular endothelial growth factor receptor 1 (FLT-1) TT2Q6G1 VGFR1_HUMAN Modulator [1]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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. (Ligand id: 8189).
2 ClinicalTrials.gov (NCT00875264) Open-Label Study to Determine the Maximum Tolerated Oral Dose of the Kinase Inhibitor CEP-11981 in Patients With Advanced Cancer. U.S. National Institutes of Health.
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: 1842).
4 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.
5 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services
6 E-3810 is a potent dual inhibitor of VEGFR and FGFR that exerts antitumor activity in multiple preclinical models. Cancer Res. 2011 Feb 15;71(4):1396-405.
7 Clinical pipeline report, company report or official report of Hutchison Medi Pharma.
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14 DOI: http://dx.doi.org/10.1016/j.tips.2014.09.007
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21 Clinical pipeline report, company report or official report of Exelixis (2011).
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23 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
24 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
25 Clinical pipeline report, company report or official report of Deciphera Pharmaceuticals.
26 Cmpany report (Arraybiopharma)
27 Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.
28 Discovery of 5-(arenethynyl) hetero-monocyclic derivatives as potent inhibitors of BCR-ABL including the T315I gatekeeper mutant. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3743-8.
29 Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I. Bioorg Med Chem Lett. 2000 Oct 2;10(19):2167-70.