| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062891
Max Phase: Preclinical
Molecular Formula: C22H28N4O3
Molecular Weight: 396.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12
Standard InChI: InChI=1S/C22H28N4O3/c1-3-13-28-22-19-6-5-18(15-20(19)29-25-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)23-24-21/h4-7,15,17H,3,8-14H2,1-2H3
Standard InChI Key: MOLSIBMDDPYHTL-UHFFFAOYSA-N
Associated Targets(non-human)
rhinovirus A2 409 Activities
Human rhinovirus sp. 1587 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: Small molecule | 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: 396.49 | Molecular Weight (Monoisotopic): 396.2161 | AlogP: 4.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.41 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.50 |
References
| 1. Feil SC, Hamilton S, Krippner GY, Lin B, Luttick A, McConnell DB, Nearn R, Parker MW, Ryan J, Stanislawski PC, Tucker SP, Watson KG, Morton CJ.. (2012) An Orally Available 3-Ethoxybenzisoxazole Capsid Binder with Clinical Activity against Human Rhinovirus., 3 (4): [PMID:24900468] [10.1021/ml2002955] |
Source
Source(1):