General Information of the Compound
Compound ID
CP0414995
Compound Name
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-(5-methylpyrazol-1-yl)benzamide
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Structure
Formula
C25H25ClN6O4S2
Molecular Weight
573.1
Canonical SMILES
CN1CCC(CC1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(ccc3Cl)-n3nccc3C)sc2c1
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InChI
InChI=1S/C25H25ClN6O4S2/c1-15-7-10-27-32(15)16-3-5-20(26)19(13-16)23(33)29-24(34)30-25-28-21-6-4-18(14-22(21)37-25)38(35,36)17-8-11-31(2)12-9-17/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H2,28,29,30,33,34)
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InChIKey
ZQTZJYORDKSGOZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.27362
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
126.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
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: 118709504
ChEMBL ID
CHEMBL3319404
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: PT01155, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 33 nM
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