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
Logarithm of the Partition Coefficient (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
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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).