| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3220413
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(c2ccc([N+](=O)[O-])cc2)c2cc(-c3cccc(O)c3)ccc2O1
Standard InChI: InChI=1S/C23H21NO4/c1-23(2)14-21(15-6-9-18(10-7-15)24(26)27)20-13-17(8-11-22(20)28-23)16-4-3-5-19(25)12-16/h3-13,21,25H,14H2,1-2H3
Standard InChI Key: MCIICVVXKNPVCM-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: 375.42 | Molecular Weight (Monoisotopic): 375.1471 | AlogP: 5.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.84 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: 0.27 |
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):