| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218855
Max Phase: Preclinical
Molecular Formula: C24H28N2O5
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C(CO)COC(=O)c1ccccc1)N(CCC#N)CC2
Standard InChI: InChI=1S/C24H28N2O5/c1-29-21-13-18-9-12-26(11-6-10-25)23(20(18)14-22(21)30-2)19(15-27)16-31-24(28)17-7-4-3-5-8-17/h3-5,7-8,13-14,19,23,27H,6,9,11-12,15-16H2,1-2H3
Standard InChI Key: IDCVUVIOJZPJEF-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: 424.50 | Molecular Weight (Monoisotopic): 424.1998 | AlogP: 2.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.83 | CX LogP: 2.64 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | 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):