| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282451
Max Phase: Preclinical
Molecular Formula: C20H21ClN4
Molecular Weight: 352.87
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C(c2ccc(-c3cn[nH]c3)cc2)N2CCNCC2)cc1
Standard InChI: InChI=1S/C20H21ClN4/c21-19-7-5-17(6-8-19)20(25-11-9-22-10-12-25)16-3-1-15(2-4-16)18-13-23-24-14-18/h1-8,13-14,20,22H,9-12H2,(H,23,24)
Standard InChI Key: MGYPCCQLBPTNML-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: 352.87 | Molecular Weight (Monoisotopic): 352.1455 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.95 | 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: 9.22 | CX LogP: 3.72 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.30 |
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):