General Information of the Compound
Compound ID
CP0033805
Compound Name
4-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-cyclopentylbenzenesulfonamide
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Formula
C18H22N4O3S
Molecular Weight
374.466
Canonical SMILES
Cc1cc(\N=N\c2ccc(cc2)S(=O)(=O)NC2CCCC2)c(N)cc1O
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InChI
InChI=1S/C18H22N4O3S/c1-12-10-17(16(19)11-18(12)23)21-20-13-6-8-15(9-7-13)26(24,25)22-14-4-2-3-5-14/h6-11,14,22-23H,2-5,19H2,1H3/b21-20+
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InChIKey
IRKMSULWLDLTIK-QZQOTICOSA-N
Physicochemical Property
logP
3.91912
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
117.14
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
26

"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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ChEMBL ID
CHEMBL4159382
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000997 SAE Squalus acanthias (Spiny dogfish)  4
1
IC50 = 730 nM
   TI
   LI
   LO
   TS
2
IC50 = 790 nM
   TI
   LI
   LO
   TS
3
IC50 = 810 nM
   TI
   LI
   LO
   TS
4
IC50 = 860 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 32 nM
2 IC50 = 49 nM