| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA495040
Max Phase: Preclinical
Molecular Formula: C24H21Cl2NO3
Molecular Weight: 442.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C24H21Cl2NO3/c1-13-21(24(29)30-2)22(17-9-8-16(25)12-18(17)26)23-19(27-13)10-15(11-20(23)28)14-6-4-3-5-7-14/h3-9,12,15,22,27H,10-11H2,1-2H3
Standard InChI Key: HHUONKOYXSHOJU-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: 442.34 | Molecular Weight (Monoisotopic): 441.0898 | AlogP: 5.53 | #Rotatable Bonds: 3 |
| 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: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.90 |
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):