| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759709
Max Phase: Preclinical
Molecular Formula: C10H18O3S
Molecular Weight: 218.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C[S+]([O-])CC2(C)COC2)COC1
Standard InChI: InChI=1S/C10H18O3S/c1-9(3-12-4-9)7-14(11)8-10(2)5-13-6-10/h3-8H2,1-2H3
Standard InChI Key: SWJHSMBPLKNKAV-UHFFFAOYSA-N
Associated Targets(Human)
Skin 286 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 218.32 | Molecular Weight (Monoisotopic): 218.0977 | AlogP: 0.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.66 | CX LogD: -0.66 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: 0.15 |
References
| 1. Mlakar L,Lane J,Takihara T,Lim C,Sprachman MM,Lloyd KR,Wipf P,Feghali-Bostwick C. (2020) Oxetanyl Sulfoxide MMS-350 Ameliorates Pulmonary Fibrosis In Vitro, In Vivo, and Ex Vivo., 11 (11): [PMID:33214846] [10.1021/acsmedchemlett.0c00433] |
Source
Source(1):