Standard InChI: InChI=1S/C19H15ClN6S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,21H2,(H2,22,23,24,25,26)
Standard InChI Key: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Associated Targets(Human)
Dipeptidyl peptidase I 1385 Activities
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Cathepsin L 3852 Activities
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Cathepsin B 3822 Activities
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Cathepsin S 3285 Activities
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Cathepsin K 3011 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: 394.89
Molecular Weight (Monoisotopic): 394.0767
AlogP: 5.32
#Rotatable Bonds: 5
Polar Surface Area: 88.75
Molecular Species: NEUTRAL
HBA: 7
HBD: 3
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.04
CX Basic pKa: 4.63
CX LogP: 4.78
CX LogD: 4.78
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.40
Np Likeness Score: -1.84
References
1.Chen X, Yan Y, Du J, Shen X, He C, Pan H, Zhu J, Liu X.. (2022) Non-peptidyl non-covalent cathepsin C inhibitoEEr bearing a unique thiophene-substituted pyridine: Design, structure-activity relationship and anti-inflammatory activity in vivo., 236 [PMID:35429909][10.1016/j.ejmech.2022.114368]
