Standard InChI: InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
Standard InChI Key: MAVDNGWEBZTACC-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 3 3433 Activities
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ADAM17 3550 Activities
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ADAM10 375 Activities
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Matrix metalloproteinase-1 7046 Activities
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ADAM9 81 Activities
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Matrix metalloproteinase 9 6779 Activities
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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
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Properties
Molecular Weight: 414.51
Molecular Weight (Monoisotopic): 414.0919
AlogP: 0.45
#Rotatable Bonds: 5
Polar Surface Area: 116.17
Molecular Species: NEUTRAL
HBA: 7
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.70
CX Basic pKa:
CX LogP: 0.54
CX LogD: 0.52
Aromatic Rings: 1
Heavy Atoms: 27
QED Weighted: 0.36
Np Likeness Score: -0.73
References
1.PubChem BioAssay data set,
2. (2015) N-[2-hydroxycarbamoyl-2-(piperazinyl) ethyl] benzamide compounds, their preparation and their use as TACE inhibitors,
