Standard InChI: InChI=1S/C23H30N2O5S2/c1-23(2)16-25(32(28,29)19-11-9-18(30-3)10-12-19)21(22(26)24-27)20(23)13-14-31-15-17-7-5-4-6-8-17/h4-12,20-21,27H,13-16H2,1-3H3,(H,24,26)
Standard InChI Key: APCLVQAXJIHPKK-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 3 3433 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: 478.64
Molecular Weight (Monoisotopic): 478.1596
AlogP: 3.54
#Rotatable Bonds: 9
Polar Surface Area: 95.94
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.71
CX Basic pKa:
CX LogP: 3.53
CX LogD: 3.51
Aromatic Rings: 2
Heavy Atoms: 32
QED Weighted: 0.33
Np Likeness Score: -0.69
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]
