General Information of the Compound
Compound ID
CP0663436
Compound Name
MMV1652527
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Structure
Formula
C28H28N4O2
Molecular Weight
452.558
Canonical SMILES
COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
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InChI
InChI=1S/C28H28N4O2/c1-19-10-12-20(13-11-19)26-22-8-4-5-9-23(22)27(31-30-26)29-21-14-15-25(34-2)24(18-21)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)
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InChIKey
SCXVLXCGVBVLJG-UHFFFAOYSA-N
Physicochemical Property
logP
5.98352
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
67.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 6407317
ChEMBL ID
CHEMBL1313679
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 ~ 29092.9 nM
   TI
   LI
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   TS
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
   TI
   LI
   LO
   TS