| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00098598
ID: ALA5308356
Chembl Id: CHEMBL5308356
Max Phase: Preclinical
Molecular Formula: C12H16ClN5S
Molecular Weight: 297.82
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1c(C)nc(N)nc1N1N=C1SC/C=C(/C)Cl
Standard InChI: InChI=1S/C12H16ClN5S/c1-4-9-8(3)15-11(14)16-10(9)18-12(17-18)19-6-5-7(2)13/h5H,4,6H2,1-3H3,(H2,14,15,16)/b7-5-
Standard InChI Key: YEBQZXJNJMYJJG-ALCCZGGFSA-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: 297.82 | Molecular Weight (Monoisotopic): 297.0815 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.35 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -0.96 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):