| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528010
Max Phase: Preclinical
Molecular Formula: C16H25N3S
Molecular Weight: 291.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccnc1SCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C
Standard InChI: InChI=1S/C16H25N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-8-10-20-14-18-7-9-19(14)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b17-13+/t12-,16+/m1/s1
Standard InChI Key: GZSMOGVNVNWTCU-BQRJLUARSA-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 |
|---|
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: 291.46 | Molecular Weight (Monoisotopic): 291.1769 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 3.75 | CX LogD: 3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.45 |
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):