Standard InChI: InChI=1S/C21H26N4O4/c26-20(23-14-19(21(27)24-28)25-12-2-1-3-13-25)17-4-6-18(7-5-17)29-15-16-8-10-22-11-9-16/h4-11,19,28H,1-3,12-15H2,(H,23,26)(H,24,27)/t19-/m0/s1
Standard InChI Key: ZTDRQXAWZXLROA-IBGZPJMESA-N
Associated Targets(Human)
ADAM17 3550 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 9 6779 Activities
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ADAM9 81 Activities
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ADAM10 375 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: 398.46
Molecular Weight (Monoisotopic): 398.1954
AlogP: 1.75
#Rotatable Bonds: 8
Polar Surface Area: 103.79
Molecular Species: NEUTRAL
HBA: 6
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.72
CX Basic pKa: 6.31
CX LogP: 1.15
CX LogD: 1.09
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.46
Np Likeness Score: -0.98
References
1. (2016) 4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases,
