BMS-911543   

GtoPdb Ligand ID: 7954

Synonyms: BMS 911543 | BMS911543
Compound class: Synthetic organic
Comment: BMS-911543 is an orally available ATP-competitive inhibitor of Janus kinase 2 (JAK2) with potential antineoplastic activity. Its discovery is described by Purandare et al. (2012) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 85.8
Molecular weight 432.24
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1
Isomeric SMILES CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1
InChI InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
InChI Key JCINBYQJBYJGDM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
BMS 911543 | BMS911543
Database Links
CAS Registry No. 1271022-90-2 (source: Scifinder)
GtoPdb PubChem SID 249565637
PubChem CID 50922691
RCSB PDB Ligand 50V
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SynPHARM 80886 (in complex with Janus kinase 2)