| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211132
Max Phase: Preclinical
Molecular Formula: C20H24ClNO2
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1C(Cc3ccccc3)CN1CC2.Cl
Standard InChI: InChI=1S/C20H23NO2.ClH/c1-22-18-11-15-8-9-21-13-16(10-14-6-4-3-5-7-14)20(21)17(15)12-19(18)23-2;/h3-7,11-12,16,20H,8-10,13H2,1-2H3;1H
Standard InChI Key: WPICWIVDRDAVJB-UHFFFAOYSA-N
Associated Targets(non-human)
Uterus (65 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: 309.41 | Molecular Weight (Monoisotopic): 309.1729 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 3.65 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: 0.59 |
References
| 1. Domokos D, Fülöp F, Falkay G, Gáspár R.. (2018) Effects of newly synthetized isoquinoline derivatives on rat uterine contractility and ROCK II activity., 28 (3): [PMID:29269216] [10.1016/j.bmcl.2017.12.017] |
Source
Source(1):