| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00091995
ID: ALA5305386
Chembl Id: CHEMBL5305386
Max Phase: Preclinical
Molecular Formula: C16H24ClN3O2S
Molecular Weight: 357.91
Associated Items:
Names and Identifiers
Canonical SMILES: O=S(=O)(NC1CCCCC1N1CCNCC1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H24ClN3O2S/c17-13-5-7-14(8-6-13)23(21,22)19-15-3-1-2-4-16(15)20-11-9-18-10-12-20/h5-8,15-16,18-19H,1-4,9-12H2
Standard InChI Key: KFCVGEQJNNKFAJ-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: 357.91 | Molecular Weight (Monoisotopic): 357.1278 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.76 | CX Basic pKa: 9.07 | CX LogP: 1.81 | CX LogD: 0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.09 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):