ID: ALA379003
Chembl Id: CHEMBL379003
PubChem CID: 9662501
Max Phase: Preclinical
Molecular Formula: C17H14BrN3O4
Molecular Weight: 404.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C17H14BrN3O4/c18-14-3-1-2-13(8-14)16(23)19-10-15(22)21-20-9-11-4-6-12(7-5-11)17(24)25/h1-9H,10H2,(H,19,23)(H,21,22)(H,24,25)/b20-9+
Standard InChI Key: ZTPWIVBSEDCVAF-AWQFTUOYSA-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: 404.22 | Molecular Weight (Monoisotopic): 403.0168 | AlogP: 2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 0.85 | CX LogP: 2.28 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.62 |
| 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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