General Information of the Compound
Compound ID
CP0888946
Compound Name
SID92763805
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Structure
Formula
C15H21NO4
Molecular Weight
279.336
Canonical SMILES
C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC
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InChI
InChI=1S/C15H21NO4/c1-10(9-16(2)3)15(17)11-7-13(19-5)14(20-6)8-12(11)18-4/h7-8H,1,9H2,2-6H3
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InChIKey
KFEUHMSTVKWZAL-UHFFFAOYSA-N
Physicochemical Property
logP
2.0129
Rotatable Bonds
7
Heavy Atom Count
20
Polar Areas
48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 436063
ChEMBL ID
CHEMBL1716326
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 ~ 3264.3 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 ~ 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 = 5560 nM
   TI
   LI
   LO
   TS