| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA250823
Max Phase: Preclinical
Molecular Formula: C19H18O3S2
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(-c2ccc(CC3(C)SC(=O)C(C)=C3O)cc2)s1
Standard InChI: InChI=1S/C19H18O3S2/c1-11-17(21)19(3,24-18(11)22)10-13-4-6-14(7-5-13)16-9-8-15(23-16)12(2)20/h4-9,21H,10H2,1-3H3
Standard InChI Key: APLFACQENWVHRX-UHFFFAOYSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase III 179 Activities
Molecule Features
| Natural Product: No | 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: 358.48 | Molecular Weight (Monoisotopic): 358.0697 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.73 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.13 |
References
| 1. Bhowruth V, Brown AK, Senior SJ, Snaith JS, Besra GS.. (2007) Synthesis and biological evaluation of a C5-biphenyl thiolactomycin library., 17 (20): [PMID:17766110] [10.1016/j.bmcl.2007.07.082] |
Source
Source(1):