General Information of the Compound
Compound ID
CP0103138
Compound Name
4-(2-chlorophenyl)-8-(3-(dimethylamino)propoxy)-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
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Structure
Formula
C26H24ClN3O4
Molecular Weight
477.948
Canonical SMILES
CN(C)CCCOc1cc2n(C)c3cc(c4C(=O)NC(=O)c4c3c2cc1O)-c1ccccc1Cl
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InChI
InChI=1S/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)
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InChIKey
ZWRDUCSPTGMSHB-UHFFFAOYSA-N
Physicochemical Property
logP
4.5716
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
83.8
Hydrogen Bond Donor Count
2
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: 9847909
SID: 14809968
ChEMBL ID
CHEMBL410261
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: PT00926, Cyclin-dependent kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 10 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 230 nM
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