| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266434
Max Phase: Preclinical
Molecular Formula: C18H18ClN3
Molecular Weight: 311.82
Associated Items:
Representations
Canonical SMILES: CNC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
Standard InChI: InChI=1S/C18H18ClN3/c1-20-12-18(15-6-8-17(19)9-7-15)14-4-2-13(3-5-14)16-10-21-22-11-16/h2-11,18,20H,12H2,1H3,(H,21,22)/t18-/m1/s1
Standard InChI Key: IVDLDHJBOWQROZ-GOSISDBHSA-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: 311.82 | Molecular Weight (Monoisotopic): 311.1189 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.71 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.09 | CX LogP: 3.87 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.76 |
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):