General Information of the Compound
Compound ID
CP0886293
Compound Name
SID99456595
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Structure
Formula
C24H22FN3O5
Molecular Weight
451.454
Canonical SMILES
COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1
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InChI
InChI=1S/C24H22FN3O5/c1-30-20-6-5-16(25)10-17(20)15-7-18(27-13-29)24-26-11-19(28(24)12-15)14-8-21(31-2)23(33-4)22(9-14)32-3/h5-13H,1-4H3,(H,27,29)
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InChIKey
KEJUWAZNDNMWJN-UHFFFAOYSA-N
Physicochemical Property
logP
4.4101
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
83.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 46943953
ChEMBL ID
CHEMBL1899873
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 1299.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 3490 nM
   TI
   LI
   LO
   TS