| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA110259
Max Phase: Preclinical
Molecular Formula: C20H27N5O2
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1nnc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)n1
Standard InChI: InChI=1S/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
Standard InChI Key: MBKQVFQYZBABKJ-UHFFFAOYSA-N
Associated Targets(non-human)
Human rhinovirus 1A 153 Activities
rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 369.47 | Molecular Weight (Monoisotopic): 369.2165 | AlogP: 4.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.86 | 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: 1.64 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.72 |
References
| 1. Diana GD, Cutcliffe D, Volkots DL, Mallamo JP, Bailey TR, Vescio N, Oglesby RC, Nitz TJ, Wetzel J, Giranda V.. (1993) Antipicornavirus activity of tetrazole analogues related to disoxaril., 36 (22): [PMID:8230114] [10.1021/jm00074a004] |
Source
Source(1):