General Information of the Compound
Compound ID
CP0297677
Compound Name
3-(1-(2-methylpyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenol
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Structure
Formula
C18H15N5O
Molecular Weight
317.352
Canonical SMILES
Cc1nccc(n1)-n1c(Nc2cccc(O)c2)nc2ccccc12
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InChI
InChI=1S/C18H15N5O/c1-12-19-10-9-17(20-12)23-16-8-3-2-7-15(16)22-18(23)21-13-5-4-6-14(24)11-13/h2-11,24H,1H3,(H,21,22)
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InChIKey
BGMKCGCGSXNEDR-UHFFFAOYSA-N
Physicochemical Property
logP
3.57312
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
75.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 46893484
SID: 99345927
ChEMBL ID
CHEMBL1762786
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 = 600 nM
   TI
   LI
   LO
   TS
2
IC50 = 8900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 370 nM