| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA494369
Max Phase: Preclinical
Molecular Formula: C25H23Cl2NO3
Molecular Weight: 456.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C25H23Cl2NO3/c1-3-31-25(30)22-14(2)28-20-11-16(15-7-5-4-6-8-15)12-21(29)24(20)23(22)18-13-17(26)9-10-19(18)27/h4-10,13,16,23,28H,3,11-12H2,1-2H3
Standard InChI Key: QVJUEPFAOXBEGD-UHFFFAOYSA-N
Associated Targets(non-human)
Stomach 183 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: 456.37 | Molecular Weight (Monoisotopic): 455.1055 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
References
| 1. Gündüz MG, Sevim Oztürk G, Vural IM, Simşek R, Sarioğlu Y, Safak C.. (2008) Evaluation of myorelaxant activity of 7-substituted hexahydroquinoline derivatives in isolated rabbit gastric fundus., 43 (3): [PMID:17590241] [10.1016/j.ejmech.2007.04.012] |
Source
Source(1):