| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289030
Max Phase: Preclinical
Molecular Formula: C23H20N2O4
Molecular Weight: 388.42
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
Standard InChI: InChI=1S/C23H20N2O4/c1-14-20-11-16(6-7-18(20)19-8-9-24-13-21(19)29-14)22(26)25-12-15-4-3-5-17(10-15)23(27)28-2/h3-11,13-14H,12H2,1-2H3,(H,25,26)
Standard InChI Key: IDWVJUDMICOXRA-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.42 | Molecular Weight (Monoisotopic): 388.1423 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 3.22 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.62 |
References
| 1. Martín-Cámara O, Cores Á, López-Alvarado P, Menéndez JC.. (2021) Emerging targets in drug discovery against neurodegenerative diseases: Control of synapsis disfunction by the RhoA/ROCK pathway., 225 [PMID:34388381] [10.1016/j.ejmech.2021.113742] |
Source
Source(1):