ID: ALA1643106
Max Phase: Preclinical
Molecular Formula: C20H20O4
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c(-c3ccc(OCC(C)C)cc3)coc2c1
Standard InChI: InChI=1S/C20H20O4/c1-13(2)11-23-15-6-4-14(5-7-15)18-12-24-19-10-16(22-3)8-9-17(19)20(18)21/h4-10,12-13H,11H2,1-3H3
Standard InChI Key: KUHOHJBREKQBBJ-UHFFFAOYSA-N
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: 324.38 | Molecular Weight (Monoisotopic): 324.1362 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 0.09 |
References
| 1. Yadav DK, Gautam AK, Kureel J, Srivastava K, Sahai M, Singh D, Chattopadhyay N, Maurya R.. (2011) Synthetic analogs of daidzein, having more potent osteoblast stimulating effect., 21 (2): [PMID:21194940] [10.1016/j.bmcl.2010.12.008] |
Source
Source(1):