Standard InChI: InChI=1S/C31H28FN3O5S/c32-29(41(38,39)40-27-12-5-2-6-13-27)21-26(16-15-23-9-3-1-4-10-23)35-31(37)28-14-8-7-11-25(28)22-34-30(36)24-17-19-33-20-18-24/h1-14,17-21,26H,15-16,22H2,(H,34,36)(H,35,37)/b29-21+/t26-/m0/s1
Standard InChI Key: PUBPSDVGKSFNGZ-MUXFTLNZSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
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Cathepsin B 3822 Activities
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Associated Targets(non-human)
Rhodesain 1463 Activities
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Trypanosoma brucei brucei 13300 Activities
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J774.1 238 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: 573.65
Molecular Weight (Monoisotopic): 573.1734
AlogP: 4.96
#Rotatable Bonds: 12
Polar Surface Area: 114.46
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 3.40
CX LogP: 5.53
CX LogD: 5.53
Aromatic Rings: 4
Heavy Atoms: 41
QED Weighted: 0.23
Np Likeness Score: -0.64
References
1.Jung S, Fuchs N, Grathwol C, Hellmich UA, Wagner A, Diehl E, Willmes T, Sotriffer C, Schirmeister T.. (2022) New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins., 238 [PMID:35597010][10.1016/j.ejmech.2022.114460]
