| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00097239
ID: ALA5316210
Chembl Id: CHEMBL5316210
Max Phase: Preclinical
Molecular Formula: C16H25N3O3S
Molecular Weight: 339.46
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C(=O)C1CSCN1C(=O)[C@H]1CCC(=O)N1)C1CCCCC1
Standard InChI: InChI=1S/C16H25N3O3S/c1-18(11-5-3-2-4-6-11)16(22)13-9-23-10-19(13)15(21)12-7-8-14(20)17-12/h11-13H,2-10H2,1H3,(H,17,20)/t12-,13?/m1/s1
Standard InChI Key: KEENOIYRWGIPMG-PZORYLMUSA-N
Alternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 339.46 | Molecular Weight (Monoisotopic): 339.1617 | AlogP: 0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.45 | CX Basic pKa: ┄ | CX LogP: 0.15 | CX LogD: 0.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.18 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):