General Information of the Compound
Compound ID
CP0146883
Compound Name
CHEMBL2058694
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Formula
C12H8BrN3OS
Molecular Weight
322.187
Canonical SMILES
Brc1cccc2[nH]cc(\C=C3/NC(=S)NC3=O)c12
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InChI
InChI=1S/C12H8BrN3OS/c13-7-2-1-3-8-10(7)6(5-14-8)4-9-11(17)16-12(18)15-9/h1-5,14H,(H2,15,16,17,18)/b9-4-
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InChIKey
OWKUHSXPAXOZJT-WTKPLQERSA-N
Physicochemical Property
logP
2.2756
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
56.92
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
18

"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
SID: 148136739
ChEMBL ID
CHEMBL2058694
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: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 369 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000088 Flp-In-293 Homo sapiens (Human)  1
1
Ki = 1870 nM
   TI
   LI
   LO
   TS