General Information of the Compound
Compound ID
CP0405259
Compound Name
(20RS)-4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
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Structure
Formula
C20H16N2O5
Molecular Weight
364.357
Canonical SMILES
CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(O)c4cc3Cn1c2=O
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InChI
InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
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InChIKey
LCZZWLIDINBPRC-UHFFFAOYSA-N
Physicochemical Property
logP
1.7852
Rotatable Bonds
1
Heavy Atom Count
27
Polar Areas
101.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 135406264
SID: 50133924
ChEMBL ID
CHEMBL93068
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: PT01170, DNA topoisomerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 = 900 nM
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