General Information of the Compound
Compound ID
CP0499864
Compound Name
2-chloro-N-[6-[4-prop-2-enoxy-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-3-yl]acetamide
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Structure
Formula
C15H12ClF3N4O2
Molecular Weight
372.734
Canonical SMILES
FC(F)(F)c1cc(OCC=C)nc(n1)-c1ccc(NC(=O)CCl)cn1
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InChI
InChI=1S/C15H12ClF3N4O2/c1-2-5-25-13-6-11(15(17,18)19)22-14(23-13)10-4-3-9(8-20-10)21-12(24)7-16/h2-4,6,8H,1,5,7H2,(H,21,24)
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InChIKey
VXJHIIBUFJFRMV-UHFFFAOYSA-N
Physicochemical Property
logP
3.2995
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 25184911
SID: 57292602
ChEMBL ID
CHEMBL1271978
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 = 2000 nM
   TI
   LI
   LO
   TS
2
IC50 = 30000 nM
   TI
   LI
   LO
   TS