| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281033
Max Phase: Preclinical
Molecular Formula: C23H25ClN4O2
Molecular Weight: 424.93
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1Cl)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
Standard InChI: InChI=1S/C23H25ClN4O2/c24-20-6-2-1-5-18(20)14-23(29)27-21-8-7-17(19-15-25-26-16-19)13-22(21)30-12-11-28-9-3-4-10-28/h1-2,5-8,13,15-16H,3-4,9-12,14H2,(H,25,26)(H,27,29)
Standard InChI Key: QZFJGJOKFAXJGE-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
Rho-associated protein kinase 1 4723 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: 424.93 | Molecular Weight (Monoisotopic): 424.1666 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.25 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 8.79 | CX LogP: 3.87 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.97 |
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):