General Information of the Compound
Compound ID
CP0421102
Compound Name
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide
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Structure
Formula
C26H24N4O3S
Molecular Weight
472.57
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(C)nc4ccccc34)cc2)c1C
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InChI
InChI=1S/C26H24N4O3S/c1-17-18(2)28-33-26(17)29-34(31,32)25-11-7-4-8-22(25)21-14-12-20(13-15-21)16-30-19(3)27-23-9-5-6-10-24(23)30/h4-15,29H,16H2,1-3H3
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InChIKey
MCGCJFJGNKEDPW-UHFFFAOYSA-N
Physicochemical Property
logP
5.46566
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
90.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 70694736
ChEMBL ID
CHEMBL2058367
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: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 75 nM
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