| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098169
ID: ALA5307911
Chembl Id: CHEMBL5307911
Max Phase: Preclinical
Molecular Formula: C17H16N2O4S3
Molecular Weight: 408.53
Associated Items:
Names and Identifiers
Canonical SMILES: O=S(=O)(NCCc1ccccn1)c1cc(S(=O)(=O)c2ccccc2)cs1
Standard InChI: InChI=1S/C17H16N2O4S3/c20-25(21,15-7-2-1-3-8-15)16-12-17(24-13-16)26(22,23)19-11-9-14-6-4-5-10-18-14/h1-8,10,12-13,19H,9,11H2
Standard InChI Key: IPWNYUQJCCGHJH-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: 408.53 | Molecular Weight (Monoisotopic): 408.0272 | AlogP: 2.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.40 | CX Basic pKa: 4.54 | CX LogP: 2.53 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.93 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):