| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA399477
Max Phase: Preclinical
Molecular Formula: C20H19NO3S
Molecular Weight: 353.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(O)C(C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O
Standard InChI: InChI=1S/C20H19NO3S/c1-12-17(22)20(2,25-19(12)24)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(21)23/h3-10,22H,11H2,1-2H3,(H2,21,23)
Standard InChI Key: KTBOOMBVZWRZQS-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: 353.44 | Molecular Weight (Monoisotopic): 353.1086 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.07 |
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):