General Information of the Compound
Compound ID
CP0110259
Compound Name
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H,7H,8H-pyrrolo[3,4-g]quinolin-8-one
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Structure
Formula
C19H15FN2O3
Molecular Weight
338.338
Canonical SMILES
COc1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c2ncccc12
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InChI
InChI=1S/C19H15FN2O3/c1-25-18-13-3-2-8-21-16(13)17(23)15-14(18)10-22(19(15)24)9-11-4-6-12(20)7-5-11/h2-8,23H,9-10H2,1H3
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InChIKey
QRXAOOQIACOJRH-UHFFFAOYSA-N
Physicochemical Property
logP
3.2441
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
62.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 10404848
SID: 15422046
ChEMBL ID
CHEMBL209440
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: PT00010, Integrase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000247 MT-4 Homo sapiens (Human)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM