Details of the Drug

General Information of Drug (ID: DMG1DTE)

Drug Name

Penfluridol

Synonyms

PENFLURIDOL; 26864-56-2; Semap; 1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol; TLP-607; McN-JR-16,341; 1-[4,4-Bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol; Penfluridolum [INN-Latin]; C28H27ClF5NO; UNII-25TLU22Q8H; R 16341; EINECS 248-074-5; R-16341; BRN 1558826; CHEMBL47050; 25TLU22Q8H; MDLAAYDRRZXJIF-UHFFFAOYSA-N; 4-Piperidinol, 1-(4,4-bis(4-fluorophenyl)butyl)-4-(4-chloro-3-(trifluoromethyl)phenyl)-; 4-Piperidinol,; Hydroxamates

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

524

Logarithm of the Partition Coefficient (xlogp)

7.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C28H27ClF5NO
IUPAC Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
Canonical SMILES: C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI: InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 33630
ChEBI ID: CHEBI:92278
CAS Number: 26864-56-2
DrugBank ID: DB13791
TTD ID: D0CQ0Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav3.1 (CACNA1G)	TT729IR	CAC1G_HUMAN	Blocker	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent 6-phosphofructokinase, liver type (PFKL)	OTVHGAT7	PFKAL_HUMAN	Gene/Protein Processing	[3]
Bcl-2-like protein 11 (BCL2L11)	OTNQQWFJ	B2L11_HUMAN	Gene/Protein Processing	[3]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[3]
Ribosomal protein S6 kinase beta-1 (RPS6KB1)	OTAELNGX	KS6B1_HUMAN	Post-Translational Modifications	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Differential inhibition of T-type calcium channels by neuroleptics. J Neurosci. 2002 Jan 15;22(2):396-403.
3	Targeting PFKL with penfluridol inhibits glycolysis and suppresses esophageal cancer tumorigenesis in an AMPK/FOXO3a/BIM-dependent manner. Acta Pharm Sin B. 2022 Mar;12(3):1271-1287. doi: 10.1016/j.apsb.2021.09.007. Epub 2021 Sep 11.