General Information of the Compound
Compound ID
CP0875194
Compound Name
SID49824246
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Structure
Formula
C14H12BrN3O
Molecular Weight
318.174
Canonical SMILES
C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1
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InChI
InChI=1S/C14H12BrN3O/c1-10(13-7-2-3-8-16-13)17-18-14(19)11-5-4-6-12(15)9-11/h2-9H,1H3,(H,18,19)/b17-10+
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InChIKey
GZJPBATWGXWPLE-LICLKQGHSA-N
Physicochemical Property
logP
2.9981
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
54.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 5341487
ChEMBL ID
CHEMBL1984876
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 651.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT06101, Latent membrane protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 3592 nM
   TI
   LI
   LO
   TS