luminespib   Click here for help

GtoPdb Ligand ID: 9261

Synonyms: AUY922 | NVP-AUY922
PDB Ligand
Compound class: Synthetic organic
Comment: Luminespib (NVP-AUY922) is an intravenous HSP90 inhibitor with the potential to target a range of cancers. Discovered during a research collaboration with Novartis, Vernalis is now looking to partner the programme. We have drawn the structure as depicted in its INN record. Other chemistry resources show alternative tautomers. For example, PubChem CID 10096043 matches on CAS registry number, but is a structural tautomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 108.06
Molecular weight 465.23
XLogP 4.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(C(C)C)c(cc1O)O
Isomeric SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(C(C)C)c(cc1O)O
InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChI Key NDAZATDQFDPQBD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
9678 luminespib
Synonyms Click here for help
AUY922 | NVP-AUY922
Database Links Click here for help
GtoPdb PubChem SID 315661336
PubChem CID 53401173
RCSB PDB Ligand 2GJ
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UniChem Compound Search for chemical match using the InChIKey NDAZATDQFDPQBD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NDAZATDQFDPQBD-UHFFFAOYSA-N