| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280099
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O
Molecular Weight: 341.84
Associated Items:
Representations
Canonical SMILES: CNCCC(Oc1cccc(Cl)c1)c1ccc(-c2cn[nH]c2)cc1
Standard InChI: InChI=1S/C19H20ClN3O/c1-21-10-9-19(24-18-4-2-3-17(20)11-18)15-7-5-14(6-8-15)16-12-22-23-13-16/h2-8,11-13,19,21H,9-10H2,1H3,(H,22,23)
Standard InChI Key: XTCPRZFKMFVDJF-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: 341.84 | Molecular Weight (Monoisotopic): 341.1295 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 3.85 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.89 |
References
| 1. Feng Y, LoGrasso PV, Defert O, Li R.. (2016) Rho Kinase (ROCK) Inhibitors and Their Therapeutic Potential., 59 (6): [PMID:26486225] [10.1021/acs.jmedchem.5b00683] |
Source
Source(1):