| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266198
Max Phase: Preclinical
Molecular Formula: C16H21N3O2S
Molecular Weight: 319.43
Associated Items:
Representations
Canonical SMILES: Cc1cncc2cccc(S(=O)(=O)N3CCNCC[C@@H]3C)c12
Standard InChI: InChI=1S/C16H21N3O2S/c1-12-10-18-11-14-4-3-5-15(16(12)14)22(20,21)19-9-8-17-7-6-13(19)2/h3-5,10-11,13,17H,6-9H2,1-2H3/t13-/m0/s1
Standard InChI Key: MXHZTZIKTRBFFS-ZDUSSCGKSA-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: 319.43 | Molecular Weight (Monoisotopic): 319.1354 | AlogP: 1.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 1.25 | CX LogD: 0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.96 |
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):