Details of the Drug

General Information of Drug (ID: DMOS9NZ)

Drug Name
PF-03882845
Synonyms
UNII-34ZKU73FU3; 34ZKU73FU3; CHEMBL1215331; 1023650-66-9; PF-3882845; (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid; compound 2 [PMID: 24738581]; SCHEMBL552307; GTPL9061; DTXSID70144940; XNULRSOGWPFPBL-REWPJTCUSA-N; (+/-)-(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid; BDBM50324210; ZINC58583489; DB11814; NCGC00485023-01; PF-03882845, &gt
Indication
Disease Entry ICD 11 Status REF
Diabetic nephropathy GB61.Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 419.9
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H22ClN3O2
IUPAC Name
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
Canonical SMILES
C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)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
InChIKey
XNULRSOGWPFPBL-REWPJTCUSA-N
Cross-matching ID
PubChem CID
46871935
ChEBI ID
CHEMBL1215331
CAS Number
1023650-66-9
UNII
34ZKU73FU3
DrugBank ID
DB11814
TTD ID
D02KAU
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mineralocorticoid receptor (MR) TT26PHO MCR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic nephropathy
ICD Disease Classification GB61.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Mineralocorticoid receptor (MR) DTT NR3C2 7.31E-01 -5.31E-04 -1.53E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Pfizer (2011).
2 Discovery of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g] indazole-7-carboxylic acid (PF-3882845), an orally efficacious mineralocorticoid receptor (MR) antagonist for hypertension and nephropathy.J Med Chem.2010 Aug 26;53(16):5979-6002.