Preferred name
Kynurine
Synonyms
4-Quinolinol ()
Quinolin-4-Ol ()
4-Hydroxyquinoline ()
P&D ID
PD098672
CAS
611-36-9
529-37-3
Tags
available
Structure
SMILES
Oc1ccnc2ccccc12
InChI
InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
InChIkey
PMZDQRJGMBOQBF-UHFFFAOYSA-N
MOL
Kynurine
RDKit 2D
11 12 0 0 0 0 0 0 0 0999 V2000
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 2 1 0
11 6 1 0
M END
> <ID>
PD098672
> <Name>
Kynurine
0
0
2
2017
The relevance of Ki calculation for bi-substrate enzymes illustrated by kinetic evaluation of a novel lysine (K) acetyltransferase 8 inhibitor.
Wapenaar H, van den Bosch T et al. Eur J Med Chem
3
5
Cayman Chemical Bioactives
Mcule
MedChem Express Bioactive Compound Library
TargetMol Bioactive Compound Library
40
ChEMBL CHEMBL1232567
PubChem 69141
ZINC ZINC000008579890
BindingDB 14321
CCDC NICJOZ
COCONUT CNP0216865.0
CompTox DTXSID50209980
FDA SRS M1O131WXFO
GSRS 731fe2bf-ee4e-4...
HMDB HMDB0246466
KEGG C06343
Mcule MCULE-2146022175
NMRShiftDB 10023499
PDB ES1
Rhea 15815
SureChEMBL SCHEMBL10031
(calculated by RDKit )
Molecular Weight
145.05
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
1
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
1.94
TPSA
33.12
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.61
0
No structural alerts detected
(extracted from source data)
Pathway
Microbiology&virology
Metabolic Enzyme/Protease
Target
Antibacterial
Endogenous Metabolite
