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: CHEBI:91790
CAS Number: 107703-78-6
TTD ID: D05MFO

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)

MIA Detail

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)

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: 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.