| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111196
Max Phase: Preclinical
Molecular Formula: C23H32N2O3
Molecular Weight: 384.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1
Standard InChI: InChI=1S/C23H32N2O3/c1-3-9-20-17-27-23(24-20)19-11-13-21(14-12-19)26-15-8-6-4-5-7-10-22-16-18(2)25-28-22/h11-14,16,20H,3-10,15,17H2,1-2H3/t20-/m0/s1
Standard InChI Key: IHJKZKKDGUUCCM-FQEVSTJZSA-N
Associated Targets(non-human)
Human rhinovirus sp. 1587 Activities
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: 384.52 | Molecular Weight (Monoisotopic): 384.2413 | AlogP: 5.50 | #Rotatable Bonds: 12 |
| Polar Surface Area: 56.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.45 |
References
| 1. Diana GD, Otto MJ, Treasurywala AM, McKinlay MA, Oglesby RC, Maliski EG, Rossmann MG, Smith TJ.. (1988) Enantiomeric effects of homologues of disoxaril on the inhibitory activity against human rhinovirus-14., 31 (3): [PMID:2831362] [10.1021/jm00398a009] |
Source
Source(1):