| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4207123
Max Phase: Preclinical
Molecular Formula: C28H30N2O5S
Molecular Weight: 506.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C(CO)COC(=O)c1ccccc1)N(C(=S)Nc1ccccc1)CC2
Standard InChI: InChI=1S/C28H30N2O5S/c1-33-24-15-20-13-14-30(28(36)29-22-11-7-4-8-12-22)26(23(20)16-25(24)34-2)21(17-31)18-35-27(32)19-9-5-3-6-10-19/h3-12,15-16,21,26,31H,13-14,17-18H2,1-2H3,(H,29,36)
Standard InChI Key: KKISDWMJYIOIGJ-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: 506.62 | Molecular Weight (Monoisotopic): 506.1875 | AlogP: 4.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 14.00 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.10 |
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):