| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3186910
Max Phase: Preclinical
Molecular Formula: C17H18O6
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCC(=O)OCCCc1cc2ccccc2c(=O)o1
Standard InChI: InChI=1S/C17H18O6/c18-15(19)8-3-9-16(20)22-10-4-6-13-11-12-5-1-2-7-14(12)17(21)23-13/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,19)
Standard InChI Key: KKTQOLGMKUITJZ-UHFFFAOYSA-N
Associated Targets(Human)
Caspase-6 1213 Activities
Molecule Features
| 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 |
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: 318.33 | Molecular Weight (Monoisotopic): 318.1103 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.81 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 0.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):