| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098204
ID: ALA5305804
Chembl Id: CHEMBL5305804
Max Phase: Preclinical
Molecular Formula: C21H15ClN4O4S
Molecular Weight: 454.90
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
Standard InChI: InChI=1S/C21H15ClN4O4S/c22-13-4-9-18-16(11-13)20(17(12-24-18)21(27)28)25-14-5-7-15(8-6-14)31(29,30)26-19-3-1-2-10-23-19/h1-12H,(H,23,26)(H,24,25)(H,27,28)
Standard InChI Key: QEFRTGBCRCRHGJ-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: 454.90 | Molecular Weight (Monoisotopic): 454.0503 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.28 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.21 | CX Basic pKa: 6.59 | CX LogP: 3.46 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.63 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):