| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1835907
Max Phase: Preclinical
Molecular Formula: C22H26N4O3
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(OCCC2(C#N)CCN(c3ccc(C)nn3)CC2)cc1
Standard InChI: InChI=1S/C22H26N4O3/c1-3-28-21(27)18-5-7-19(8-6-18)29-15-12-22(16-23)10-13-26(14-11-22)20-9-4-17(2)24-25-20/h4-9H,3,10-15H2,1-2H3
Standard InChI Key: LBGUVZFJZLPGDV-UHFFFAOYSA-N
Associated Targets(non-human)
rhinovirus A16 69 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: 394.48 | Molecular Weight (Monoisotopic): 394.2005 | AlogP: 3.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.34 | 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: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.16 |
References
| 1. Morley A, Tomkinson N, Cook A, MacDonald C, Weaver R, King S, Jenkinson L, Unitt J, McCrae C, Phillips T.. (2011) Effect of lipophilicity modulation on inhibition of human rhinovirus capsid binders., 21 (20): [PMID:21907579] [10.1016/j.bmcl.2011.08.083] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):