ID: ALA489018
Chembl Id: CHEMBL489018
PubChem CID: 42604141
Max Phase: Preclinical
Molecular Formula: C17H14N4O6
Molecular Weight: 370.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)ccc2[nH]1
Standard InChI: InChI=1S/C17H14N4O6/c1-26-17(23)20-16-18-13-7-4-11(8-14(13)19-16)15(22)27-9-10-2-5-12(6-3-10)21(24)25/h2-8H,9H2,1H3,(H2,18,19,20,23)
Standard InChI Key: ATSGXBJMDPSCCQ-UHFFFAOYSA-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: 370.32 | Molecular Weight (Monoisotopic): 370.0913 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.96 | CX Basic pKa: 3.09 | CX LogP: 3.47 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.19 |
| 1. Palomares-Alonso F, Jung-Cook H, Pérez-Villanueva J, Piliado JC, Rodríguez-Morales S, Palencia-Hernández G, López-Balbiaux N, Hernández-Campos A, Castillo R, Hernández-Luis F.. (2009) Synthesis and in vitro cysticidal activity of new benzimidazole derivatives., 44 (4): [PMID:18582991] [10.1016/j.ejmech.2008.05.005] |
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