| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84566
Max Phase: Preclinical
Molecular Formula: C20H32O4S
Molecular Weight: 368.54
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SC-45662
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H](OCC(=O)O)[C@@H](C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m0/s1
Standard InChI Key: ADVNUIUADIXWMI-QWHCGFSZSA-N
Associated Targets(non-human)
RBL-1 51 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: 368.54 | Molecular Weight (Monoisotopic): 368.2021 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.08 |
References
| 1. Musser JH, Kreft AF.. (1992) 5-lipoxygenase: properties, pharmacology, and the quinolinyl(bridged)aryl class of inhibitors., 35 (14): [PMID:1635053] [10.1021/jm00092a001] |
Source
Source(1):