ID: ALA214826
Chembl Id: CHEMBL214826
PubChem CID: 9661196
Max Phase: Preclinical
Molecular Formula: C15H13N3O4S
Molecular Weight: 331.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C15H13N3O4S/c19-13(9-16-14(20)12-2-1-7-23-12)18-17-8-10-3-5-11(6-4-10)15(21)22/h1-8H,9H2,(H,16,20)(H,18,19)(H,21,22)/b17-8+
Standard InChI Key: KMWOUFLMUAYYDF-CAOOACKPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 331.35 | Molecular Weight (Monoisotopic): 331.0627 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 1.03 | CX LogP: 1.43 | CX LogD: -1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -2.09 |
| 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] |
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