| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00001661
ID: ALA5306773
Chembl Id: CHEMBL5306773
Max Phase: Preclinical
Molecular Formula: C12H12BrN3O3S2
Molecular Weight: 390.28
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccccn1
Standard InChI: InChI=1S/C12H12BrN3O3S2/c13-10-4-5-12(20-10)21(18,19)16-8-11(17)15-7-9-3-1-2-6-14-9/h1-6,16H,7-8H2,(H,15,17)
Standard InChI Key: LRPYGDRTTWDODE-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: 390.28 | Molecular Weight (Monoisotopic): 388.9503 | AlogP: 1.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.10 | CX Basic pKa: 4.14 | CX LogP: 1.17 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -2.87 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):