Standard InChI: InChI=1S/C17H20N4O5S/c1-26-14-4-6-15(7-5-14)27(24,25)21-10-9-20(12-16(21)17(22)19-23)13-3-2-8-18-11-13/h2-8,11,16,23H,9-10,12H2,1H3,(H,19,22)
Standard InChI Key: LHPNKVRYCBRQPZ-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 3 3433 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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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: 392.44
Molecular Weight (Monoisotopic): 392.1154
AlogP: 0.48
#Rotatable Bonds: 5
Polar Surface Area: 112.07
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.70
CX Basic pKa: 5.57
CX LogP: 0.27
CX LogD: 0.24
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.56
Np Likeness Score: -1.64
References
1.Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379][10.1016/j.ejmech.2020.112260]
