General Information of the Compound
Compound ID
CP0142925
Compound Name
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-indazol-3-yl)benzimidazol-2-amine
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Structure
Formula
C18H15N9
Molecular Weight
357.381
Canonical SMILES
Cc1nc(N)nc(n1)-n1c(Nc2n[nH]c3ccccc23)nc2ccccc12
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InChI
InChI=1S/C18H15N9/c1-10-20-16(19)24-17(21-10)27-14-9-5-4-8-13(14)22-18(27)23-15-11-6-2-3-7-12(11)25-26-15/h2-9H,1H3,(H2,19,20,21,24)(H2,22,23,25,26)
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InChIKey
FYQVTANPXKLEIP-UHFFFAOYSA-N
Physicochemical Property
logP
2.72102
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
123.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 54585830
ChEMBL ID
CHEMBL1760162
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: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  2
1
IC50 = 250 nM
   TI
   LI
   LO
   TS
2
IC50 = 4200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60 nM