| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349564
Max Phase: Preclinical
Molecular Formula: C29H34O5
Molecular Weight: 462.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc([C@H](C)C(=O)OCC[C@@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)ccc2c1
Standard InChI: InChI=1S/C29H34O5/c1-17-18(2)27-25(20(4)26(17)30)11-12-29(5,34-27)13-14-33-28(31)19(3)21-7-8-23-16-24(32-6)10-9-22(23)15-21/h7-10,15-16,19,30H,11-14H2,1-6H3/t19-,29+/m0/s1
Standard InChI Key: KYECYAFVFZRXIM-ADXZGYQBSA-N
Associated Targets(non-human)
Bos taurus 956 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: 462.59 | Molecular Weight (Monoisotopic): 462.2406 | AlogP: 6.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: 0.96 |
References
| 1. Hellberg MR, Namil A, Delgado P, David KC, Kessler TL, Graff G, Haggard KS, Nixon JC.. (1999) Novel esters and amides of nonsteroidal antiinflammatory carboxylic acids as antioxidants and antiproliferative agents., 42 (2): [PMID:9925732] [10.1021/jm980430o] |
Source
Source(1):