| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3220414
Max Phase: Preclinical
Molecular Formula: C23H20ClNO4
Molecular Weight: 409.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)cc(-c3cccc(O)c3)c2O1
Standard InChI: InChI=1S/C23H20ClNO4/c1-23(2)13-21(14-6-8-17(9-7-14)25(27)28)20-12-16(24)11-19(22(20)29-23)15-4-3-5-18(26)10-15/h3-12,21,26H,13H2,1-2H3
Standard InChI Key: YPIVQVHBBKBBPV-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: 409.87 | Molecular Weight (Monoisotopic): 409.1081 | AlogP: 6.31 | #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: 9.75 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 6.30 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: 0.08 |
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):