| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868260
Max Phase: Preclinical
Molecular Formula: C13H14N2O4
Molecular Weight: 262.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)nc1n2[C@H]2OC[C@@H](O)[C@H]2OC1
Standard InChI: InChI=1S/C13H14N2O4/c1-17-7-2-3-9-8(4-7)14-11-6-18-12-10(16)5-19-13(12)15(9)11/h2-4,10,12-13,16H,5-6H2,1H3/t10-,12-,13+/m1/s1
Standard InChI Key: WZYAMAKPAGYQNH-RTXFEEFZSA-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: 262.26 | Molecular Weight (Monoisotopic): 262.0954 | AlogP: 0.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 4.80 | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: 0.06 |
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):