General Information of the Compound
Compound ID
CP0441166
Compound Name
8-[5-(3-hydroxyphenyl)pyridin-3-yl]-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
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Structure
Formula
C22H18N2O2
Molecular Weight
342.398
Canonical SMILES
Oc1cccc(c1)-c1cncc(c1)-c1cc2CCN3c2c(CCC3=O)c1
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InChI
InChI=1S/C22H18N2O2/c25-20-3-1-2-14(11-20)18-10-19(13-23-12-18)17-8-15-4-5-21(26)24-7-6-16(9-17)22(15)24/h1-3,8-13,25H,4-7H2
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InChIKey
DNUYXQKSQZYGRI-UHFFFAOYSA-N
Physicochemical Property
logP
3.9565
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
53.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 52937039
SID: 123077004
ChEMBL ID
CHEMBL1765229
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 44 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.2 nM
   TI
   LI
   LO
   TS