General Information of the Compound
Compound ID
CP0208501
Compound Name
(1E)-1-[amino-[(4,6-dimethyl-2-quinazolinyl)amino]methylidene]-3-cyclohexylurea
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Structure
Formula
C18H24N6O
Molecular Weight
340.431
Canonical SMILES
Cc1ccc2nc(N=C(N)NC(=O)NC3CCCCC3)nc(C)c2c1
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InChI
InChI=1S/C18H24N6O/c1-11-8-9-15-14(10-11)12(2)20-17(22-15)23-16(19)24-18(25)21-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H4,19,20,21,22,23,24,25)
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InChIKey
IJFNMWRASZLSEN-UHFFFAOYSA-N
Physicochemical Property
logP
2.82474
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
105.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 135543905
ChEMBL ID
CHEMBL530682
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 ~ 29092.9 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 ~ 14581 nM
   TI
   LI
   LO
   TS
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
   TI
   LI
   LO
   TS