| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287722
Max Phase: Preclinical
Molecular Formula: C24H24N2O3
Molecular Weight: 388.47
Associated Items:
Representations
Canonical SMILES: CCC1Oc2cnccc2-c2ccc(C(=O)N[C@@H](C)c3cccc(OC)c3)cc21
Standard InChI: InChI=1S/C24H24N2O3/c1-4-22-21-13-17(8-9-19(21)20-10-11-25-14-23(20)29-22)24(27)26-15(2)16-6-5-7-18(12-16)28-3/h5-15,22H,4H2,1-3H3,(H,26,27)/t15-,22?/m0/s1
Standard InChI Key: TUQZDIZIVRTIGP-UEDXYCIISA-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: 388.47 | Molecular Weight (Monoisotopic): 388.1787 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.57 |
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):