ID: ALA5279572
Chembl Id: CHEMBL5279572
Max Phase: Preclinical
Molecular Formula: C10H12N8O3
Molecular Weight: 292.26
Associated Items:
Canonical SMILES: [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
Standard InChI: InChI=1S/C10H12N8O3/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,11,13,14)/t4-,5-,7-,10-/m1/s1
Standard InChI Key: HTWSTKVLFZRAPM-QYYRPYCUSA-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: | 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: 292.26 | Molecular Weight (Monoisotopic): 292.1032 | AlogP: -0.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 168.07 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.38 | CX Basic pKa: 4.92 | CX LogP: -1.27 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: 1.15 |
| 1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
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