| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210521
Max Phase: Preclinical
Molecular Formula: C15H26O
Molecular Weight: 222.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCC(C)[C@@]1(O)CC=C(C)CC1
Standard InChI: InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14?,15-/m1/s1
Standard InChI Key: WTVHAMTYZJGJLJ-YSSOQSIOSA-N
Associated Targets(non-human)
Aedes aegypti 630 Activities
Molecule Features
| Natural Product: Yes | 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: 222.37 | Molecular Weight (Monoisotopic): 222.1984 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: 3.20 |
References
| 1. da Silva-Júnior EF, Leoncini GO, Rodrigues ÉES, Aquino TM, Araújo-Júnior JX.. (2017) The medicinal chemistry of Chikungunya virus., 25 (16): [PMID:28689975] [10.1016/j.bmc.2017.06.049] |
Source
Source(1):