ID: ALA3985121
Chembl Id: CHEMBL3985121
PubChem CID: 58602368
Max Phase: Preclinical
Molecular Formula: C13H13NO5S
Molecular Weight: 295.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)OC2C=CC(=O)C2)cc1
Standard InChI: InChI=1S/C13H13NO5S/c1-9-2-6-12(7-3-9)20(17,18)14-13(16)19-11-5-4-10(15)8-11/h2-7,11H,8H2,1H3,(H,14,16)
Standard InChI Key: FLEBFQUTNFCRSQ-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: 295.32 | Molecular Weight (Monoisotopic): 295.0514 | AlogP: 1.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.93 | CX Basic pKa: ┄ | CX LogP: 2.19 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 0.15 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
