| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514442
Max Phase: Preclinical
Molecular Formula: C31H31F3N2O3
Molecular Weight: 536.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=Cc1c(OC)cc(/C=C/c2ccc(C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1OC
Standard InChI: InChI=1S/C31H31F3N2O3/c1-4-27-28(38-2)19-24(20-29(27)39-3)6-5-22-7-11-25(12-8-22)30(37)36-17-15-35(16-18-36)21-23-9-13-26(14-10-23)31(32,33)34/h4-14,19-20H,1,15-18,21H2,2-3H3/b6-5+
Standard InChI Key: GEQZPMVCEXVJKR-AATRIKPKSA-N
Associated Targets(Human)
HSF1 Tchem Heat shock factor protein 1 (378 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Feline calicivirus (1 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Norovirus (313 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 536.59 | Molecular Weight (Monoisotopic): 536.2287 | AlogP: 6.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 6.48 | CX LogD: 6.43 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -0.73 |
References
| 1. Harmalkar DS, Lee SJ, Lu Q, Kim MI, Park J, Lee H, Park M, Lee A, Lee C, Lee K.. (2019) Identification of novel non-nucleoside vinyl-stilbene analogs as potent norovirus replication inhibitors with a potential host-targeting mechanism., 184 [PMID:31604163] [10.1016/j.ejmech.2019.111733] |
Source
Source(1):