| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3220140
Max Phase: Preclinical
Molecular Formula: C18H17NO5
Molecular Weight: 327.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1O)OC(C)(C)C=C2c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H17NO5/c1-18(2)10-14(11-5-4-6-12(9-11)19(21)22)13-7-8-15(23-3)16(20)17(13)24-18/h4-10,20H,1-3H3
Standard InChI Key: WDLOIAZIBRDKRD-UHFFFAOYSA-N
Associated Targets(non-human)
C3H 10T1/2 488 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: 327.34 | Molecular Weight (Monoisotopic): 327.1107 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 0.49 |
References
| 1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB. (2011) Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent, 2 (1): [10.1039/C0MD00149J] |
Source
Source(1):