| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744708
Max Phase: Preclinical
Molecular Formula: C32H43F6N7O9S2
Molecular Weight: 619.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)SC[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H41N7O5S2.2C2HF3O2/c1-34-15-17-35(18-16-34)28(37)33-25(19-21-7-4-3-5-8-21)26(36)32-22(9-6-14-31-27(29)30)20-41-42(38,39)24-12-10-23(40-2)11-13-24;2*3-2(4,5)1(6)7/h3-5,7-8,10-13,22,25H,6,9,14-20H2,1-2H3,(H,32,36)(H,33,37)(H4,29,30,31);2*(H,6,7)/t22-,25-;;/m0../s1
Standard InChI Key: XWAAWFDGHSLBCT-SKCIXKRKSA-N
Associated Targets(non-human)
Papain 844 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 619.81 | Molecular Weight (Monoisotopic): 619.2611 | AlogP: 1.43 | #Rotatable Bonds: 14 |
| Polar Surface Area: 169.95 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.80 | CX LogP: 1.25 | CX LogD: -1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.09 | Np Likeness Score: -0.51 |
References
| 1. Ward DJ,Van de Langemheen H,Koehne E,Kreidenweiss A,Liskamp RMJ. (2019) Highly tunable thiosulfonates as a novel class of cysteine protease inhibitors with anti-parasitic activity against Schistosoma mansoni., 27 (13.0): [PMID:31126821] [10.1016/j.bmc.2019.05.014] |
Source
Source(1):