| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098629
ID: ALA5306750
Chembl Id: CHEMBL5306750
Max Phase: Preclinical
Molecular Formula: C16H20N2O3S
Molecular Weight: 320.41
Associated Items:
Names and Identifiers
Canonical SMILES: CCNC(=O)CN(CC)S(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C16H20N2O3S/c1-3-17-16(19)12-18(4-2)22(20,21)15-10-9-13-7-5-6-8-14(13)11-15/h5-11H,3-4,12H2,1-2H3,(H,17,19)
Standard InChI Key: HVCJWKLPNWXHHW-UHFFFAOYSA-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: 320.41 | Molecular Weight (Monoisotopic): 320.1195 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -2.00 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):