| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589074
Max Phase: Preclinical
Molecular Formula: C17H20N2O4S
Molecular Weight: 348.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCSCC1
Standard InChI: InChI=1S/C17H20N2O4S/c20-16(18-6-8-24-9-7-18)14-15-17(21)19(11-13(22-14)23-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-,15-/m1/s1
Standard InChI Key: VOJVZLFJVXKZSY-RBSFLKMASA-N
Associated Targets(non-human)
Candidapepsin-2 159 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 348.42 | Molecular Weight (Monoisotopic): 348.1144 | AlogP: 0.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.07 | CX Basic pKa: | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.78 |
References
| 1. Trabocchi A, Mannino C, Machetti F, De Bernardis F, Arancia S, Cauda R, Cassone A, Guarna A.. (2010) Identification of inhibitors of drug-resistant Candida albicans strains from a library of bicyclic peptidomimetic compounds., 53 (6): [PMID:20184325] [10.1021/jm901734u] |
Source
Source(1):