| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281966
Max Phase: Preclinical
Molecular Formula: C22H20N6O
Molecular Weight: 384.44
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2
Standard InChI: InChI=1S/C22H20N6O/c1-29-20-7-4-16-13-28(14-17(16)10-20)22-23-9-8-21(27-22)26-19-5-2-15(3-6-19)18-11-24-25-12-18/h2-12H,13-14H2,1H3,(H,24,25)(H,23,26,27)
Standard InChI Key: QWVKCTINPBKQMS-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: 384.44 | Molecular Weight (Monoisotopic): 384.1699 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.09 | CX LogP: 4.14 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.42 |
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):