Details of the Drug

General Information of Drug (ID: DMUR3VP)

Drug Name
MDL-11939
Synonyms
Glemanserin; 107703-78-6; alpha-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol; MDL 11,939; Mdl 11939; Mdl-11,939; MDL-11939; Glemanserin [USAN:INN]; CHEMBL18972; 132553-86-7; 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)-; 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)-, (+-)-; (+-)-1-Phenethyl-alpha-phenyl-4-piperidinemethanol; AC1L2GSP; Glemanserin (USAN/INN); ( inverted exclamation markA)-1-phenethyl-a-phenyl-4-piperidinemethanol; GTPL186; SCHEMBL120012; AC1Q771C; DTXSID4042624; CTK8D3348; CHEBI:91790
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H25NO
IUPAC Name
phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
Canonical SMILES
C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3
InChI
InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
InChIKey
AXNGJCOYCMDPQG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71781
ChEBI ID
CHEMBL18972
CAS Number
107703-78-6
TTD ID
D05MFO
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
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: 186).
2 Ketanserin analogues: structure-affinity relationships for 5-HT2 and 5-HT1C serotonin receptor binding. J Med Chem. 1992 Dec 25;35(26):4903-10.