Details of the Drug

General Information of Drug (ID: DM7ZFBA)

Drug Name
M100907
Synonyms
Volinanserin; 139290-65-6; UNII-EW71EE171J; (R)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol; CHEMBL74355; EW71EE171J; (R)-(+)-ALPHA-(2,3-DIMETHOXYPHENYL)-1-[2-(4-FLUORO-PHENYL)ETHYL]-4-PIPERIDINE METHANOL; M-100907; (R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol; Volinanserin [INN]; Serotonin 5-HT2 Receptor Antagonists; VOLINANSERIN
Indication
Disease Entry ICD 11 Status REF
Sleep-wake disorder 7A00-7B2Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H28FNO3
IUPAC Name
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Canonical SMILES
COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
InChIKey
HXTGXYRHXAGCFP-OAQYLSRUSA-N
Cross-matching ID
PubChem CID
5311271
ChEBI ID
CHEMBL74355
CAS Number
139290-65-6
UNII
EW71EE171J
DrugBank ID
DB16351
TTD ID
D0HZ2E
VARIDT ID
DR00799
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Antagonist [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Inhibitor [3]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00495885) Efficacy and Safety of M100907 on Sleep Maintenance Insomnia With a Sub-study in Stable Type II Diabetes Mellitus. U.S. National Institutes of Health.
2 Antagonism of 5-hydroxytryptamine(2a) receptors attenuates the behavioral effects of cocaine in rats. J Pharmacol Exp Ther. 2001 Apr;297(1):357-63.
3 Non-basic ligands for aminergic GPCRs: the discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists ... Bioorg Med Chem Lett. 2010 Jun 15;20(12):3708-12.