| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211487
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1CCO/C(=N\Cc3ccccc3)N1CC2
Standard InChI: InChI=1S/C21H24N2O3/c1-24-19-12-16-8-10-23-18(17(16)13-20(19)25-2)9-11-26-21(23)22-14-15-6-4-3-5-7-15/h3-7,12-13,18H,8-11,14H2,1-2H3/b22-21-
Standard InChI Key: RAEZIBRSLQYAAS-DQRAZIAOSA-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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.06 | CX LogP: 3.51 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: 0.13 |
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):