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]
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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
CAS Number: 1023650-66-9
DrugBank ID: DB11814
TTD ID: D02KAU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.