| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00096673
ID: ALA5308359
Chembl Id: CHEMBL5308359
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O3S
Molecular Weight: 458.97
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1ccnc1C(NC(=O)CCNC(=O)CCC(=O)c1cccs1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H23ClN4O3S/c1-27-13-12-25-22(27)21(15-4-6-16(23)7-5-15)26-20(30)10-11-24-19(29)9-8-17(28)18-3-2-14-31-18/h2-7,12-14,21H,8-11H2,1H3,(H,24,29)(H,26,30)
Standard InChI Key: IICWJFSWMGGCHG-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: 458.97 | Molecular Weight (Monoisotopic): 458.1179 | AlogP: 3.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.78 | CX Basic pKa: 5.64 | CX LogP: 2.26 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -2.08 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):