Details of the Drug

General Information of Drug (ID: DMA8DEG)

Drug Name

(RS)-PPCC

Synonyms

CHEMBL222301; (RS)-PPCC; GTPL6676; SCHEMBL18261107; BDBM50206578; methyl 2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate; methyl (1R,2S/1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)-methyl]-1-(4-methylphenyl)cyclopropanecarboxylate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

379.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H29NO3
IUPAC Name: methyl 2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate
Canonical SMILES: CC1=CC=C(C=C1)C2(CC2CN3CCC(CC3)(C4=CC=CC=C4)O)C(=O)OC
InChI: InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16726095
TTD ID: D07LVT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Agonist	[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

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	2.77E-06	-0.12	-0.62

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6676).
2	Novel sigma receptor ligands: synthesis and biological profile. J Med Chem. 2007 Mar 8;50(5):951-61.