| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4867631
Max Phase: Preclinical
Molecular Formula: C14H18N2O3
Molecular Weight: 262.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc3n(c2c1)C[C@@H]([C@H](O)CO)OC3
Standard InChI: InChI=1S/C14H18N2O3/c1-8-3-9(2)14-10(4-8)16-5-12(11(18)6-17)19-7-13(16)15-14/h3-4,11-12,17-18H,5-7H2,1-2H3/t11-,12+/m1/s1
Standard InChI Key: LCTUJLVBRUSPNU-NEPJUHHUSA-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: 262.31 | Molecular Weight (Monoisotopic): 262.1317 | AlogP: 0.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 4.84 | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.04 |
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):