General Information of the Compound
Compound ID
CP0309727
Compound Name
N-[4-[(4-bromoanilino)sulfamoyl]phenyl]-3-morpholin-4-ylpropanamide
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Structure
Formula
C19H23BrN4O4S
Molecular Weight
483.388
Canonical SMILES
Brc1ccc(NNS(=O)(=O)c2ccc(NC(=O)CCN3CCOCC3)cc2)cc1
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InChI
InChI=1S/C19H23BrN4O4S/c20-15-1-3-17(4-2-15)22-23-29(26,27)18-7-5-16(6-8-18)21-19(25)9-10-24-11-13-28-14-12-24/h1-8,22-23H,9-14H2,(H,21,25)
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InChIKey
GBLLQMVUMNKQFB-UHFFFAOYSA-N
Physicochemical Property
logP
2.4153
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
99.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 127026194
ChEMBL ID
CHEMBL3765405
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 217 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 77 nM