General Information of the Compound
Compound ID
CP0502205
Compound Name
(20RS)-4-Ethyl-4-hydroxy-10-methoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
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Structure
Formula
C21H18N2O5
Molecular Weight
378.384
Canonical SMILES
CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(OC)c4cc3Cn1c2=O
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InChI
InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3
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InChIKey
XVMZDZFTCKLZTF-UHFFFAOYSA-N
Physicochemical Property
logP
2.0882
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
90.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 494163
ChEMBL ID
CHEMBL91945
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 = 1600 nM
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