| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278924
Max Phase: Preclinical
Molecular Formula: C21H27N3O3S3
Molecular Weight: 465.67
Associated Items:
Representations
Canonical SMILES: O=C(CCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
Standard InChI: InChI=1S/C21H27N3O3S3/c25-21(7-2-5-18-9-15-28-29-18)23-11-3-12-24(14-13-23)30(26,27)20-6-1-4-17-16-22-10-8-19(17)20/h1,4,6,8,10,16,18H,2-3,5,7,9,11-15H2
Standard InChI Key: RWRIQCPRDVTYTG-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 Activities
Rho-associated protein kinase 2 6206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 465.67 | Molecular Weight (Monoisotopic): 465.1215 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.35 |
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):