| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213506
Max Phase: Preclinical
Molecular Formula: C23H27F3N2O3S
Molecular Weight: 468.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1OCC)C(CCO)N(C(=S)Nc1cccc(C(F)(F)F)c1)CC2
Standard InChI: InChI=1S/C23H27F3N2O3S/c1-3-30-20-12-15-8-10-28(19(9-11-29)18(15)14-21(20)31-4-2)22(32)27-17-7-5-6-16(13-17)23(24,25)26/h5-7,12-14,19,29H,3-4,8-11H2,1-2H3,(H,27,32)
Standard InChI Key: YVZJTKBSXYHZIO-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: 468.54 | Molecular Weight (Monoisotopic): 468.1694 | AlogP: 5.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.92 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.84 |
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):