| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4868844
Max Phase: Preclinical
Molecular Formula: C12H10Br2N2O3
Molecular Weight: 390.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OCc1nc3cc(Br)c(Br)cc3n12
Standard InChI: InChI=1S/C12H10Br2N2O3/c13-5-1-7-8(2-6(5)14)16-10(15-7)4-18-11-9(17)3-19-12(11)16/h1-2,9,11-12,17H,3-4H2/t9-,11-,12+/m1/s1
Standard InChI Key: LMNPZOBYPJXJFL-JLLWLGSASA-N
Associated Targets(Human)
HEp-2 3859 Activities
Associated Targets(non-human)
Respiratory syncytial virus 3434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 390.03 | Molecular Weight (Monoisotopic): 387.9058 | AlogP: 2.35 | #Rotatable Bonds: 0 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 4.09 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 0.28 |
References
| 1. Huo X, Hou D, Wang H, He B, Fang J, Meng Y, Liu L, Wei Z, Wang Z, Liu FW.. (2021) Design, synthesis, in vitro and in vivo anti-respiratory syncytial virus (RSV) activity of novel oxizine fused benzimidazole derivatives., 224 [PMID:34256126] [10.1016/j.ejmech.2021.113684] |
Source
Source(1):