| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2006389
Max Phase: Preclinical
Molecular Formula: C23H25NO3
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c2ccccc21
Standard InChI: InChI=1S/C23H25NO3/c1-23(2,3)16-11-9-15(10-12-16)21(25)13-18(22(26)27)19-14-24(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,26,27)
Standard InChI Key: JVAZAHINMGGOFA-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 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: 363.46 | Molecular Weight (Monoisotopic): 363.1834 | AlogP: 4.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):