| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173504
Max Phase: Preclinical
Molecular Formula: C23H24O5
Molecular Weight: 380.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(C)=O)cc1)O2
Standard InChI: InChI=1S/C23H24O5/c1-14(2)5-6-17-11-19-20(25)12-22(28-23(19)13-21(17)26-4)16-7-9-18(10-8-16)27-15(3)24/h5,7-11,13,22H,6,12H2,1-4H3/t22-/m0/s1
Standard InChI Key: MEVNIJPFUHFUKV-QFIPXVFZSA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 Activities
Molecule Features
| Natural Product: Yes | 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: 380.44 | Molecular Weight (Monoisotopic): 380.1624 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: 1.44 |
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):