General Information of the Compound
Compound ID
CP0903930
Compound Name
SID92764432
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Structure
Formula
C13H11N5O
Molecular Weight
253.265
Canonical SMILES
CC(=NNc1nc2ccccc2o1)c1ncccn1
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InChI
InChI=1S/C13H11N5O/c1-9(12-14-7-4-8-15-12)17-18-13-16-10-5-2-3-6-11(10)19-13/h2-8H,1H3,(H,16,18)
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InChIKey
FTVKANYOVYWVHC-UHFFFAOYSA-N
Physicochemical Property
logP
2.4539
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
76.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 392790
ChEMBL ID
CHEMBL1720801
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 ~ 4.1 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 = 15972 nM
   TI
   LI
   LO
   TS