| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541546
Max Phase: Preclinical
Molecular Formula: C23H21F6NO2
Molecular Weight: 457.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)on1
Standard InChI: InChI=1S/C23H21F6NO2/c1-13-7-16(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)8-14(2)21(13)31-6-4-5-20-9-15(3)30-32-20/h7-12H,4-6H2,1-3H3
Standard InChI Key: NFXIPCFDOOGZEA-UHFFFAOYSA-N
Associated Targets(non-human)
rhinovirus A2 409 Activities
Coxsackievirus B3 1096 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: Unknown | 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: 457.41 | Molecular Weight (Monoisotopic): 457.1476 | AlogP: 7.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.64 | CX LogP: 6.96 | CX LogD: 6.96 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.92 |
References
| 1. Egorova A, Ekins S, Schmidtke M, Makarov V.. (2019) Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses., 178 [PMID:31226653] [10.1016/j.ejmech.2019.06.008] |
Source
Source(1):