General Information of the Compound
Compound ID
CP0965380
Compound Name
(1-ethyl-5-methoxy-6-(1H-tetrazol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl)(phenyl)(pyridin-2-yl)methanol
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Formula
C22H20N8O2
Molecular Weight
428.456
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccn2)nc2nc(OC)c(-c3nnn[nH]3)cc21
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InChI
InChI=1S/C22H20N8O2/c1-3-30-16-13-15(18-26-28-29-27-18)20(32-2)24-19(16)25-21(30)22(31,14-9-5-4-6-10-14)17-11-7-8-12-23-17/h4-13,31H,3H2,1-2H3,(H,26,27,28,29)
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InChIKey
ZVLVRPZRYVSTFH-UHFFFAOYSA-N
Physicochemical Property
logP
2.3191
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
127.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
32

"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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ChEMBL ID
CHEMBL4862805
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: PT05157, Acetyl-coenzyme A synthetase, cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000591 HCT 15 Homo sapiens (Human)  1
1
IC50 = 0.01 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM