| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210968
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O2
Molecular Weight: 433.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1(C)N(CC2)C(c2ccccc2)=NN1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C25H24ClN3O2/c1-25-21-16-23(31-3)22(30-2)15-18(21)13-14-28(25)24(17-7-5-4-6-8-17)27-29(25)20-11-9-19(26)10-12-20/h4-12,15-16H,13-14H2,1-3H3
Standard InChI Key: LBICWWCRUBCVTK-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: 433.94 | Molecular Weight (Monoisotopic): 433.1557 | AlogP: 5.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | 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):