| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306105
Max Phase: Preclinical
Molecular Formula: C19H23N3O5S3
Molecular Weight: 469.61
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
Standard InChI: InChI=1S/C19H23N3O5S3/c1-16-4-6-17(7-5-16)8-14-29(24,25)20-15-18(23)21-9-11-22(12-10-21)30(26,27)19-3-2-13-28-19/h2-8,13-14,20H,9-12,15H2,1H3/b14-8+
Standard InChI Key: NJRYRWHUJMDBAX-RIYZIHGNSA-N
Associated Targets(non-human)
Aminopeptidase 3328 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 469.61 | Molecular Weight (Monoisotopic): 469.0800 | AlogP: 1.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -2.10 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):