| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306090
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S2
Molecular Weight: 310.40
Associated Items:
Representations
Canonical SMILES: O=C(CSC1=NCCS1)NCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C13H14N2O3S2/c16-12(7-20-13-14-3-4-19-13)15-6-9-1-2-10-11(5-9)18-8-17-10/h1-2,5H,3-4,6-8H2,(H,15,16)
Standard InChI Key: LMBGVWLBWHHRMH-UHFFFAOYSA-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: 310.40 | Molecular Weight (Monoisotopic): 310.0446 | AlogP: 1.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.56 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.40 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):