| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4204539
Max Phase: Preclinical
Molecular Formula: C21H26N2O4S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C(CO)CO)N(C(=S)Nc1ccccc1)CC2
Standard InChI: InChI=1S/C21H26N2O4S/c1-26-18-10-14-8-9-23(21(28)22-16-6-4-3-5-7-16)20(15(12-24)13-25)17(14)11-19(18)27-2/h3-7,10-11,15,20,24-25H,8-9,12-13H2,1-2H3,(H,22,28)
Standard InChI Key: RVJHXQJGHFHZJL-UHFFFAOYSA-N
Associated Targets(Human)
ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
Associated Targets(non-human)
Uterus (65 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 402.52 | Molecular Weight (Monoisotopic): 402.1613 | AlogP: 2.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -0.15 |
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):