General Information of the Compound
Compound ID
CP0345050
Compound Name
4,7,11-trihydroxybenzo[a]pyrrolo[3,4-c]carbazole-1,3(2H,8H)-dione
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Structure
Formula
C18H10N2O5
Molecular Weight
334.287
Canonical SMILES
Oc1ccc2[nH]c3c(c4C(=O)NC(=O)c4c4c(O)ccc(O)c34)c2c1
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InChI
InChI=1S/C18H10N2O5/c21-6-1-2-8-7(5-6)11-14-15(18(25)20-17(14)24)12-9(22)3-4-10(23)13(12)16(11)19-8/h1-5,19,21-23H,(H,20,24,25)
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InChIKey
PXQCMDZPBGJDLW-UHFFFAOYSA-N
Physicochemical Property
logP
2.4747
Rotatable Bonds
0
Heavy Atom Count
25
Polar Areas
122.65
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 17759429
SID: 29220431
ChEMBL ID
CHEMBL397022
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: PT00865, Serine/threonine-protein kinase Chk1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 23 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 26400 nM
   TI
   LI
   LO
   TS