General Information of the Compound
Compound ID
CP0011641
Compound Name
MLS000950003
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Structure
Formula
C18H12ClN3O5
Molecular Weight
385.763
Canonical SMILES
[O-][N+](=O)c1ccc(o1)C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1
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InChI
InChI=1S/C18H12ClN3O5/c19-14-7-2-1-6-13(14)17(23)20-11-4-3-5-12(10-11)21-18(24)15-8-9-16(27-15)22(25)26/h1-10H,(H,20,23)(H,21,24)
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InChIKey
HPRZFUAROFYYPE-UHFFFAOYSA-N
Physicochemical Property
logP
4.3458
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
114.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 3577588
ChEMBL ID
CHEMBL1388595
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 5804.8 nM
   TI
   LI
   LO
   TS
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 ~ 8199.5 nM
   TI
   LI
   LO
   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 ~ 29092.9 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 = 2480 nM
   TI
   LI
   LO
   TS