| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA250819
Max Phase: Preclinical
Molecular Formula: C25H22O2S
Molecular Weight: 386.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(O)C(C)(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC1=O
Standard InChI: InChI=1S/C25H22O2S/c1-17-23(26)25(2,28-24(17)27)16-18-8-10-20(11-9-18)22-14-12-21(13-15-22)19-6-4-3-5-7-19/h3-15,26H,16H2,1-2H3
Standard InChI Key: KORWPZLFVYKIER-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: 386.52 | Molecular Weight (Monoisotopic): 386.1341 | AlogP: 6.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.01 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 5.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | 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):