Standard InChI: InChI=1S/C19H17NOS/c1-14-19(21)18(22)11-12-20(14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,21H,13H2,1H3
Standard InChI Key: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Matrix metalloproteinase 3 3433 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Matrix metalloproteinase 9 6779 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Pseudolysin 353 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Pseudomonas aeruginosa 123386 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Anthrax lethal factor 7585 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 307.42
Molecular Weight (Monoisotopic): 307.1031
AlogP: 4.95
#Rotatable Bonds: 3
Polar Surface Area: 25.16
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.24
CX Basic pKa:
CX LogP: 4.87
CX LogD: 4.87
Aromatic Rings: 3
Heavy Atoms: 22
QED Weighted: 0.69
Np Likeness Score: -0.73
References
1.Garner AL, Struss AK, Fullagar JL, Agrawal A, Moreno AY, Cohen SM, Janda KD.. (2012) 3-Hydroxy-1-alkyl-2-methylpyridine-4(1H)-thiones: Inhibition of the Pseudomonas aeruginosa Virulence Factor LasB., 3 (8):[PMID:23181168][10.1021/ml300128f]
2.Arshad JZ, Hanif M.. (2022) Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors., 13 (10.0):[PMID:36325396][10.1039/d2md00175f]
3.Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13):[PMID:26804741][10.1021/acs.jmedchem.5b01698]
