General Information of the Compound
Compound ID
CP0635213
Compound Name
SID26665685
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Structure
Formula
C15H14N8
Molecular Weight
306.333
Canonical SMILES
Cn1nnnc1N=N/C(=N/Nc1ccccc1)c1ccccc1
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InChI
InChI=1S/C15H14N8/c1-23-15(20-21-22-23)19-18-14(12-8-4-2-5-9-12)17-16-13-10-6-3-7-11-13/h2-11,16H,1H3/b17-14+,19-18?
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InChIKey
NCVHOSOLDNCFRL-HQBRGBFESA-N
Physicochemical Property
logP
2.7677
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
92.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 16409834
ChEMBL ID
CHEMBL2006168
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 3662.6 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 = 1226 nM
   TI
   LI
   LO
   TS