General Information of the Compound
Compound ID
CP0386110
Compound Name
2-chloro-N-(6-(4-chloro-6-(trifluoromethyl)pyrimidin-2-yl)pyridin-3-yl)acetamide
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Structure
Formula
C12H7Cl2F3N4O
Molecular Weight
351.115
Canonical SMILES
FC(F)(F)c1cc(Cl)nc(n1)-c1ccc(NC(=O)CCl)cn1
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InChI
InChI=1S/C12H7Cl2F3N4O/c13-4-10(22)19-6-1-2-7(18-5-6)11-20-8(12(15,16)17)3-9(14)21-11/h1-3,5H,4H2,(H,19,22)
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InChIKey
RGHCKPXBEZDOJH-UHFFFAOYSA-N
Physicochemical Property
logP
3.3881
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
67.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 25184970
SID: 57292661
ChEMBL ID
CHEMBL1272037
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: PT02791, Hypoxia-inducible factor 1-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  2
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
2
IC50 = 10000 nM
   TI
   LI
   LO
   TS