| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA250431
Max Phase: Preclinical
Molecular Formula: C21H20O4S
Molecular Weight: 368.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2ccc(CC3(C)SC(=O)C(C)=C3O)cc2)cc1
Standard InChI: InChI=1S/C21H20O4S/c1-13-18(22)21(2,26-20(13)24)12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(23)25-3/h4-11,22H,12H2,1-3H3
Standard InChI Key: TYYGYHXULUMPDG-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: 368.45 | Molecular Weight (Monoisotopic): 368.1082 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 0.24 |
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):