| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444740
Max Phase: Preclinical
Molecular Formula: C18H23N3O3S
Molecular Weight: 361.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1
Standard InChI: InChI=1S/C18H23N3O3S/c1-12(2)7-16(19)18(22)10-25(23,24)15-6-4-5-14(9-15)17-8-13(3)20-11-21-17/h4-6,8-9,11-12,16H,7,10,19H2,1-3H3/t16-/m0/s1
Standard InChI Key: RAQUUDACINXBOJ-INIZCTEOSA-N
Associated Targets(non-human)
Leucine--tRNA ligase 74 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 361.47 | Molecular Weight (Monoisotopic): 361.1460 | AlogP: 2.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 7.28 | CX LogP: 2.22 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.04 |
References
| 1. Zhang P, Ma S.. (2019) Recent development of leucyl-tRNA synthetase inhibitors as antimicrobial agents., 10 (8): [PMID:31534653] [10.1039/C9MD00139E] |
Source
Source(1):