| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA213331
Max Phase: Preclinical
Molecular Formula: C17H12BrN3O4S
Molecular Weight: 434.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(=O)Nc1ccccc1C(=O)O)Nc1nc2ccc(Br)cc2s1
Standard InChI: InChI=1S/C17H12BrN3O4S/c18-9-5-6-12-13(7-9)26-17(20-12)21-15(23)8-14(22)19-11-4-2-1-3-10(11)16(24)25/h1-7H,8H2,(H,19,22)(H,24,25)(H,20,21,23)
Standard InChI Key: RHVATUWRNOLSBR-UHFFFAOYSA-N
Associated Targets(non-human)
metG Methionyl-tRNA synthetase (123 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 434.27 | Molecular Weight (Monoisotopic): 432.9732 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.39 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.82 |
References
| 1. Kim SY, Lee YS, Kang T, Kim S, Lee J.. (2006) Pharmacophore-based virtual screening: the discovery of novel methionyl-tRNA synthetase inhibitors., 16 (18): [PMID:16824759] [10.1016/j.bmcl.2006.06.057] |
Source
Source(1):