| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA249805
Max Phase: Preclinical
Molecular Formula: C21H20O3S
Molecular Weight: 352.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(-c2ccc(CC3(C)SC(=O)C(C)=C3O)cc2)cc1
Standard InChI: InChI=1S/C21H20O3S/c1-13-19(23)21(3,25-20(13)24)12-15-4-6-17(7-5-15)18-10-8-16(9-11-18)14(2)22/h4-11,23H,12H2,1-3H3
Standard InChI Key: KPRDRIQXWXYRGZ-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: 352.46 | Molecular Weight (Monoisotopic): 352.1133 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 0.21 |
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):