| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165577
Max Phase: Preclinical
Molecular Formula: C28H25NO7
Molecular Weight: 487.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)O2
Standard InChI: InChI=1S/C28H25NO7/c1-17(2)4-5-20-14-23-24(30)15-26(36-27(23)16-25(20)34-3)18-8-12-22(13-9-18)35-28(31)19-6-10-21(11-7-19)29(32)33/h4,6-14,16,26H,5,15H2,1-3H3/t26-/m0/s1
Standard InChI Key: LIWUKYBQZUOKDO-SANMLTNESA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 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: 487.51 | Molecular Weight (Monoisotopic): 487.1631 | AlogP: 6.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 0.63 |
References
| 1. Gupta N, Qayum A, Raina A, Shankar R, Gairola S, Singh S, Sangwan PL.. (2018) Synthesis and biological evaluation of novel bavachinin analogs as anticancer agents., 145 [PMID:29335212] [10.1016/j.ejmech.2018.01.006] |
Source
Source(1):