| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554999
Max Phase: Preclinical
Molecular Formula: C19H24N2S2
Molecular Weight: 344.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc3ccccc3s1)C2
Standard InChI: InChI=1S/C19H24N2S2/c1-18(2)13-8-9-19(18,3)16(12-13)20-10-11-22-17-21-14-6-4-5-7-15(14)23-17/h4-7,13H,8-12H2,1-3H3/b20-16+/t13-,19+/m1/s1
Standard InChI Key: GICYPRYNUHCPBL-GBLRRJHTSA-N
Associated Targets(non-human)
Influenza A virus (A/Puerto Rico/8/1934(H1N1)) (103 Activities)
MDCK (10148 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: 344.55 | Molecular Weight (Monoisotopic): 344.1381 | AlogP: 5.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 25.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.56 | CX LogP: 5.78 | CX LogD: 5.72 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.62 |
References
| 1. Yarovaya OI, Sokolova AS, Mainagashev IY, Volobueva AS, Lantseva K, Borisevich SS, Shtro AA, Zarubaev VV, Salakhutdinov NF.. (2019) Synthesis and structure-activity relationships of novel camphecene analogues as anti-influenza agents., 29 (23): [PMID:31668423] [10.1016/j.bmcl.2019.126745] |
Source
Source(1):