General Information of the Compound
Compound ID
CP0421569
Compound Name
N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
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Synonyms
(N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide
942206-85-1
AKOS030527025
CHEBI:140524
CS-5660
DTXSID30635248
EX-A1885
GSK 1016790A
GSK-1016790A
GSK101
GSK1016790A
GTPL4205
IVYQPSHHYIAUFO-VXKWHMMOSA-N
MFCD12912413
MolPort-044-560-329
NCGC00250409-01
SCHEMBL5007988
ZINC95571016
s8107
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Structure
Formula
C28H32Cl2N4O6S2
Molecular Weight
655.626
Canonical SMILES
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
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InChIKey
IVYQPSHHYIAUFO-VXKWHMMOSA-N
Physicochemical Property
logP
3.3628
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
136.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 23630211
SID: 46491689
ChEMBL ID
CHEMBL4461515
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: PT03081, Transient receptor potential cation channel subfamily V member 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 49 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK1016790A )
Drug Name GSK1016790A
Target(s)
Transient receptor potential cation channel V4 (TRPV4)
 Target Info 
Activator