ID: ALA4165991
Chembl Id: CHEMBL4165991
PubChem CID: 145954719
Max Phase: Preclinical
Molecular Formula: C15H26O4S
Molecular Weight: 302.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CSCC(O)CO)CC1
Standard InChI: InChI=1S/C15H26O4S/c1-11-4-6-12(7-5-11)15(2,3)19-14(18)10-20-9-13(17)8-16/h4,12-13,16-17H,5-10H2,1-3H3
Standard InChI Key: RVDWSMMLQWPSQS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.44 | Molecular Weight (Monoisotopic): 302.1552 | AlogP: 2.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: 1.20 |
| 1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y.. (2018) Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation., 143 [PMID:29202404] [10.1016/j.ejmech.2017.07.068] |
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