| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799021
Max Phase: Preclinical
Molecular Formula: C31H41F6N7O8S2
Molecular Weight: 589.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)CSS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H39N7O4S2.2C2HF3O2/c1-33-15-17-34(18-16-33)27(36)32-24(19-21-9-4-2-5-10-21)25(35)31-22(11-8-14-30-26(28)29)20-39-40(37,38)23-12-6-3-7-13-23;2*3-2(4,5)1(6)7/h2-7,9-10,12-13,22,24H,8,11,14-20H2,1H3,(H,31,35)(H,32,36)(H4,28,29,30);2*(H,6,7)/t22-,24-;;/m0../s1
Standard InChI Key: ZLHBFRKZRYGEGO-SBKRINIZSA-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: 589.79 | Molecular Weight (Monoisotopic): 589.2505 | AlogP: 1.42 | #Rotatable Bonds: 13 |
| Polar Surface Area: 160.72 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.80 | CX LogP: 1.41 | CX LogD: -1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.10 | Np Likeness Score: -0.52 |
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):