ID: ALA3935128
Chembl Id: CHEMBL3935128
PubChem CID: 58602377
Max Phase: Preclinical
Molecular Formula: C19H31NO5S
Molecular Weight: 385.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](CSC1CC(=O)/C(=C/C(C)C)C1C)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C19H31NO5S/c1-11(2)8-13-12(3)16(9-15(13)21)26-10-14(17(22)24-7)20-18(23)25-19(4,5)6/h8,11-12,14,16H,9-10H2,1-7H3,(H,20,23)/b13-8+/t12?,14-,16?/m0/s1
Standard InChI Key: WTWHKOQLWITSAL-JEAKBEIESA-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: 385.53 | Molecular Weight (Monoisotopic): 385.1923 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.48 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: 0.46 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
