| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214432
Max Phase: Preclinical
Molecular Formula: C22H24F3NO5
Molecular Weight: 439.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C(CO)CO)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2
Standard InChI: InChI=1S/C22H24F3NO5/c1-30-18-9-14-7-8-26(20(15(11-27)12-28)17(14)10-19(18)31-2)21(29)13-3-5-16(6-4-13)22(23,24)25/h3-6,9-10,15,20,27-28H,7-8,11-12H2,1-2H3
Standard InChI Key: NTODIAILSDJENT-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: 439.43 | Molecular Weight (Monoisotopic): 439.1607 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: -0.20 |
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):