Details of the Drug

General Information of Drug (ID: DM01HLX)

Drug Name
GR-127935
Synonyms
148672-13-3; GR 127935; GR-127935; N-(4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide; GR127935; UNII-2LLH6CEB40; 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide; 2LLH6CEB40; CHEMBL15928; GR 127935 hydrochloride hydrate; N-[4-METHOXY-3-(4-METHYLPIPERAZIN-1-YL)-PHENYL]-4-[2-METHYL-4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)PHENYL]BENZAMIDE; CHEBI:64114; GR 127935 HCl; C29H31N5O3
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H31N5O3
IUPAC Name
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
Canonical SMILES
CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C
InChI
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
InChIKey
YDBCEBYHYKAFRX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107780
ChEBI ID
CHEMBL15928
CAS Number
148672-13-3
TTD ID
D06DZI
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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 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Modulator [2]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 14).
2 GR127935: a potent and selective 5-HT1D receptor antagonist.Behav Brain Res.1996;73(1-2):157-61.