General Information of the Compound
Compound ID
CP0035168
Compound Name
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
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Synonyms
148672-13-3
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
C29H31N5O3
CHEBI:64114
CHEMBL15928
GR 127935
GR 127935 HCl
GR 127935 hydrochloride hydrate
GR-127935
GR127935
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
N-[4-METHOXY-3-(4-METHYLPIPERAZIN-1-YL)-PHENYL]-4-[2-METHYL-4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)PHENYL]BENZAMIDE
UNII-2LLH6CEB40
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Structure
Formula
C29H31N5O3
Molecular Weight
497.599
Canonical SMILES
COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
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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)
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InChIKey
YDBCEBYHYKAFRX-UHFFFAOYSA-N
CAS
148672-13-3
Physicochemical Property
logP
5.03314
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
83.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 107780
SID: 14908719
ChEMBL ID
CHEMBL15928
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 5847.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GR-127935 )
Drug Name GR-127935
Indication
Major depressive disorder
Terminated
Target(s)
5-HT 1B receptor (HTR1B)
 Target Info 
Modulator
5-HT 1D receptor (HTR1D)
 Target Info 
Modulator