General Information of the Compound
Compound ID
CP0477701
Compound Name
2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-3H-chromeno[3,4-d]imidazole
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Structure
Formula
C25H17ClF4N2O
Molecular Weight
472.869
Canonical SMILES
CC1(C)Oc2cc(ccc2-c2[nH]c(nc12)-c1c(F)cccc1Cl)-c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C25H17ClF4N2O/c1-24(2)22-21(31-23(32-22)20-17(26)4-3-5-18(20)27)16-11-8-14(12-19(16)33-24)13-6-9-15(10-7-13)25(28,29)30/h3-12H,1-2H3,(H,31,32)
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InChIKey
JVDFDIAFZIRREG-UHFFFAOYSA-N
Physicochemical Property
logP
7.8495
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
37.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
33

"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: 68352348
ChEMBL ID
CHEMBL4085691
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 191.4 nM
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