General Information of the Compound
Compound ID
CP0395990
Compound Name
MLS002702985
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Structure
Formula
C27H27NO6
Molecular Weight
461.514
Canonical SMILES
COc1cc2CCC(NC(=O)c3ccccc3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
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InChI
InChI=1S/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)
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InChIKey
XTSSXTWGEJTWBM-UHFFFAOYSA-N
Physicochemical Property
logP
4.1655
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
83.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 3835163
ChEMBL ID
CHEMBL1732613
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 ~ 20.6 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 ~ 73.1 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 ~ 25929 nM
   TI
   LI
   LO
   TS