| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00095838
ID: ALA5308344
Chembl Id: CHEMBL5308344
Max Phase: Preclinical
Molecular Formula: C14H25NOS
Molecular Weight: 255.43
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSC1CCCC1)NCC1CCCCC1
Standard InChI: InChI=1S/C14H25NOS/c16-14(11-17-13-8-4-5-9-13)15-10-12-6-2-1-3-7-12/h12-13H,1-11H2,(H,15,16)
Standard InChI Key: IHDFVAOJCWJZLX-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: 255.43 | Molecular Weight (Monoisotopic): 255.1657 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.21 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):