Details of the Drug

General Information of Drug (ID: DMYR7XP)

Drug Name

PF-4455242

Synonyms

PF-04455242

Indication

Disease Entry	ICD 11	Status	REF
Bipolar disorder	6A60	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

409

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

7

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C21H29ClN2O2S
IUPAC Name: 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride
Canonical SMILES: CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3.Cl
InChI: InChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H
InChIKey: WRNZYMZEVIVCFL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 53465410
CAS Number: 1322001-35-3
TTD ID: D00SVP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification

06 Mental, behavioural or neurodevelopmental disorder

Disease Class

ICD-11: 6A20 Schizophrenia

The Studied Tissue

Pre-frontal cortex

The Studied Disease

Bipolar disorder [ICD-11:6A20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00988949) Proof Of Mechanism Study To Determine Efficacy Of PF-04455242 In Blocking Spiradoline (PF-00345768) Stimulated Prolactin Release. U.S. National Institutes of Health.
2	Design and discovery of a selective small molecule opioid antagonist (2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine, PF-4455242). J Med Chem. 2011 Aug 25;54(16):5868-77.