| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205540
Max Phase: Preclinical
Molecular Formula: C24H30N2O3S
Molecular Weight: 426.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1OCC)C1C(CO)CS/C(=N\c3ccc(C)cc3)N1CC2
Standard InChI: InChI=1S/C24H30N2O3S/c1-4-28-21-12-17-10-11-26-23(20(17)13-22(21)29-5-2)18(14-27)15-30-24(26)25-19-8-6-16(3)7-9-19/h6-9,12-13,18,23,27H,4-5,10-11,14-15H2,1-3H3/b25-24-
Standard InChI Key: SEPRMCYSVJLYRI-IZHYLOQSSA-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: 426.58 | Molecular Weight (Monoisotopic): 426.1977 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.47 | CX LogP: 4.83 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -0.21 |
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):