ID: ALA1643107
Max Phase: Preclinical
Molecular Formula: C18H15BrO4
Molecular Weight: 375.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c(-c3ccc(OCCBr)cc3)coc2c1
Standard InChI: InChI=1S/C18H15BrO4/c1-21-14-6-7-15-17(10-14)23-11-16(18(15)20)12-2-4-13(5-3-12)22-9-8-19/h2-7,10-11H,8-9H2,1H3
Standard InChI Key: VUMZUBQNZGDXKB-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: 375.22 | Molecular Weight (Monoisotopic): 374.0154 | AlogP: 4.24 | #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: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.12 |
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):