General Information of the Compound
Compound ID
CP0454007
Compound Name
(20RS)-4-Hydroxy-4-methyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
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Structure
Formula
C19H14N2O4
Molecular Weight
334.331
Canonical SMILES
CC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
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InChI
InChI=1S/C19H14N2O4/c1-19(24)13-7-15-16-11(6-10-4-2-3-5-14(10)20-16)8-21(15)17(22)12(13)9-25-18(19)23/h2-7,24H,8-9H2,1H3
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InChIKey
GDFIIQKVPKMNFS-UHFFFAOYSA-N
Physicochemical Property
logP
1.6895
Rotatable Bonds
0
Heavy Atom Count
25
Polar Areas
81.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 44324235
ChEMBL ID
CHEMBL91017
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 = 4000 nM
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