General Information of the Compound
Compound ID
CP0204363
Compound Name
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
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Structure
Formula
C15H15N9
Molecular Weight
321.348
Canonical SMILES
Cc1nc(N)nc(n1)-n1c(Nc2ccn(C)n2)nc2ccccc12
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InChI
InChI=1S/C15H15N9/c1-9-17-13(16)21-14(18-9)24-11-6-4-3-5-10(11)19-15(24)20-12-7-8-23(2)22-12/h3-8H,1-2H3,(H,19,20,22)(H2,16,17,18,21)
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InChIKey
YGMCOBDMWUYNPQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.57822
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
112.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
24

"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: 54579941
ChEMBL ID
CHEMBL1760159
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 = 580 nM
   TI
   LI
   LO
   TS
2
IC50 = 5300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 270 nM