ID: ALA4212720
Chembl Id: CHEMBL4212720
PubChem CID: 145964841
Max Phase: Preclinical
Molecular Formula: C15H22O3S
Molecular Weight: 282.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Cc1ccc(C(C)C2(O)CS(=O)(=O)C2)cc1
Standard InChI: InChI=1S/C15H22O3S/c1-11(2)8-13-4-6-14(7-5-13)12(3)15(16)9-19(17,18)10-15/h4-7,11-12,16H,8-10H2,1-3H3
Standard InChI Key: WHTJUEJBCMZSFC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 282.41 | Molecular Weight (Monoisotopic): 282.1290 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -0.03 |
| 1. Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.. (2017) Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group., 8 (8): [PMID:28835803] [10.1021/acsmedchemlett.7b00212] |
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