General Information of Drug (ID: DMH25OD)

Drug Name
hexahydrodifenidol
Synonyms
Hexahydrodifenidol; 1-cyclohexyl-1-phenyl-4-piperidin-1-ylbutan-1-ol; 113010-69-8; Hexahydro-diphenidol; GTPL322; AC1L3Y37; BDBM81960; CAS_113010-69-8; Piperidinebutanol, alpha-cyclohexyl-alpha-phenyl-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 315.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H33NO
IUPAC Name
1-cyclohexyl-1-phenyl-4-piperidin-1-ylbutan-1-ol
Canonical SMILES
C1CCC(CC1)C(CCCN2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H33NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-10,13-18H2
InChIKey
ILHSFCNKNNNPRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124226
CAS Number
113010-69-8
TTD ID
D0W8XI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor (CHRM) TTOXS3C NOUNIPROTAC Antagonist [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) 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
Muscarinic acetylcholine receptor M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
Molecular Expression Atlas (MEA) 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: 322).
2 Antagonist binding properties of five cloned muscarinic receptors expressed in CHO-K1 cells. Mol Pharmacol. 1989 Apr;35(4):469-76.