| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209848
Max Phase: Preclinical
Molecular Formula: C26H25N3O2
Molecular Weight: 411.51
Associated Items:
Representations
Canonical SMILES: N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C26H25N3O2/c27-19-23(17-16-20-10-4-1-5-11-20)28-26(31)24(18-21-12-6-2-7-13-21)29-25(30)22-14-8-3-9-15-22/h1-15,23-24H,16-18H2,(H,28,31)(H,29,30)/t23-,24-/m0/s1
Standard InChI Key: QQSRUIBLNIRDIB-ZEQRLZLVSA-N
Associated Targets(non-human)
Rhodesain 1463 Activities
Trypanosoma brucei brucei 13300 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.51 | Molecular Weight (Monoisotopic): 411.1947 | AlogP: 3.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.96 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.39 |
References
| 1. Di Chio C, Previti S, Amendola G, Ravichandran R, Wagner A, Cosconati S, Hellmich UA, Schirmeister T, Zappalà M, Ettari R.. (2022) Development of novel dipeptide nitriles as inhibitors of rhodesain of Trypanosoma brucei rhodesiense., 236 [PMID:35385806] [10.1016/j.ejmech.2022.114328] |
Source
Source(1):