| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA250824
Max Phase: Preclinical
Molecular Formula: C18H18O2S2
Molecular Weight: 330.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(O)C(C)(Cc2ccc(-c3ccc(C)s3)cc2)SC1=O
Standard InChI: InChI=1S/C18H18O2S2/c1-11-4-9-15(21-11)14-7-5-13(6-8-14)10-18(3)16(19)12(2)17(20)22-18/h4-9,19H,10H2,1-3H3
Standard InChI Key: IXYPQCFOHGCHGS-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: 330.47 | Molecular Weight (Monoisotopic): 330.0748 | AlogP: 5.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.99 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 4.58 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | 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):