Details of the Drug

General Information of Drug (ID: DM10UHA)

Drug Name
BVB-808
Synonyms JAK2 tyrosine kinase inhibitors (cancer), Novartis; NVP-BSK-805
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 533.6
Topological Polar Surface Area (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H33F2N7O
IUPAC Name
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
Canonical SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)NC3=NC=C4C=CN(C4=N3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F
InChI
InChI=1S/C29H33F2N7O/c1-19-16-37(17-20(2)33-19)23-5-3-22(4-6-23)34-29-32-15-21-7-8-38(28(21)35-29)24-13-26(30)25(27(31)14-24)18-36-9-11-39-12-10-36/h3-8,13-15,19-20,33H,9-12,16-18H2,1-2H3,(H,32,34,35)/t19-,20+
InChIKey
VIIPVCPPCBLRRL-BGYRXZFFSA-N
Cross-matching ID
PubChem CID
90480481
CAS Number
1414587-22-6
TTD ID
D0N8CN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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. (Target id: 2048).
2 Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.
3 2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
5 Genetic determinants of response and survival in momelotinib-treated patients with myelofibrosis.Leukemia.2015 Mar;29(3):741-4.
6 Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
7 National Cancer Institute Drug Dictionary (drug id 609888).
8 Company report (Portola Pharmaceuticals)
9 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)