General Information of the Compound
Compound ID
CP0102574
Compound Name
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
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Synonyms
SR 48965
(S)-N-Methyl-N(4-(4-acetylamino-4-phenylpiperidino)-2-(3,4-dichlorophenyl)butyl)benzamide
142001-63-6
720U2QK8I5
Benzamide, N-((2S)-4-(4-(acetylamino)-4-phenyl-1-piperidinyl)-2-(3,4-dichlorophenyl)butyl)-N-methyl-
CHEMBL308148
N-((S)-beta-(2-(4-Acetamido-4-phenylpiperidino)ethyl)-3,4-dichlorophenethyl)-N-methylbenzamide
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SR 48968
SR 48968C
SR-48965
SR-48968
SR-489686
SR-48968C
SR48968
SR48968C
Saredutant
UNII-720U2QK8I5
[3H]saredutant
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Structure
Formula
C31H35Cl2N3O2
Molecular Weight
552.546
Canonical SMILES
CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
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InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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InChIKey
PGKXDIMONUAMFR-AREMUKBSSA-N
CAS
142001-63-6
Physicochemical Property
logP
6.3667
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
38

"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: 104974
SID: 14788251
ChEMBL ID
CHEMBL308148
DrugBank ID
DB06660
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: PT01290, Substance-K receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01410, Substance-P receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 593 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Saredutant )
Drug Name Saredutant
Company Sanofi-aventis
Indication
Anxiety disorder
Discontinued in Phase 3
Depression
Discontinued in Phase 3
Target(s)
Substance-K receptor (TACR2)
 Target Info 
Antagonist