PF-03882845   

GtoPdb Ligand ID: 9061

Synonyms: compound 2 [PMID: 24738581] | PF-3882845
Compound class: Synthetic organic
Comment: PF-03882845 is an investigational, potent and selective, non-steroidal mineralocorticoid receptor antagonist [2], with potential protective effect in aldosterone-mediated renal damage (nephropathy).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 76.69
Molecular weight 419.14
XLogP 5.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccc(cc1Cl)N1N=C2C(C1C1CCCC1)CCc1c2ccc(c1)C(=O)O
Isomeric SMILES N#Cc1ccc(cc1Cl)N1N=C2[C@@H]([C@@H]1C1CCCC1)CCc1c2ccc(c1)C(=O)O
InChI InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
InChI Key XNULRSOGWPFPBL-REWPJTCUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
Synonyms
compound 2 [PMID: 24738581] | PF-3882845
Database Links
BindingDB Ligand 50324210
CAS Registry No. 1023650-66-9 (source: PubChem)
ChEMBL Ligand CHEMBL1215331
GtoPdb PubChem SID 315661146
PubChem CID 46871935
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