General Information of the Compound
Compound ID
CP0856702
Compound Name
SID93577483
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Structure
Formula
C11H14N4O5
Molecular Weight
282.256
Canonical SMILES
OCC1OC(n2ccc3c(NO)ncnc32)C(O)C1O
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InChI
InChI=1S/C11H14N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(14-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-19H,3H2,(H,12,13,14)
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InChIKey
AESDJLQYSFFKSC-UHFFFAOYSA-N
CAS
22886-45-9
Physicochemical Property
logP
-1.1561
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
132.89
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
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: 275781
ChEMBL ID
CHEMBL1731238
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 ~ 290.9 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 ~ 1636 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 ~ 326.4 nM
   TI
   LI
   LO
   TS