| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111253
Max Phase: Preclinical
Molecular Formula: C23H32N2O3
Molecular Weight: 384.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C(C)C)CO3)cc2)on1
Standard InChI: InChI=1S/C23H32N2O3/c1-17(2)22-16-27-23(24-22)19-10-12-20(13-11-19)26-14-8-6-4-5-7-9-21-15-18(3)25-28-21/h10-13,15,17,22H,4-9,14,16H2,1-3H3/t22-/m0/s1
Standard InChI Key: KLHDQXLZRZRIFP-QFIPXVFZSA-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: 5.36 | #Rotatable Bonds: 11 |
| 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: 3.70 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.38 |
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):