Standard InChI: InChI=1S/C21H20N2O3/c1-14-12-18(24)20(25)19(23(14)2)21(26)22-13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12,25H,13H2,1-2H3,(H,22,26)
Standard InChI Key: WRGAQJJZQRWVPY-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 7 1073 Activities
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Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase 13 4133 Activities
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Matrix metalloproteinase 8 1942 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 348.40
Molecular Weight (Monoisotopic): 348.1474
AlogP: 3.00
#Rotatable Bonds: 4
Polar Surface Area: 71.33
Molecular Species: NEUTRAL
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.52
CX Basic pKa:
CX LogP: 3.03
CX LogD: 3.03
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.76
Np Likeness Score: -0.85
References
1.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]
