asoprisnil   Click here for help

GtoPdb Ligand ID: 2883

Synonyms: J-867 | J867
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 68.12
Molecular weight 449.26
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC1(OC)CCC2C1(C)CC(c1ccc(cc1)C=NO)C1=C3CCC(=O)C=C3CCC21
Isomeric SMILES COC[C@]1(OC)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)/C=N/O)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
InChI Key GJMNAFGEUJBOCE-MEQIQULJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
International Nonproprietary Names Click here for help
INN number INN
8202 asoprisnil
Synonyms Click here for help
J-867 | J867
Database Links Click here for help
CAS Registry No. 199396-76-4 (source: Scifinder)
ChEMBL Ligand CHEMBL267431
GtoPdb PubChem SID 135649967
PubChem CID 9577221
RCSB PDB Ligand AS0
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SynPHARM 6596 (in complex with Progesterone receptor)
Wikipedia Asoprisnil