| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272132
Max Phase: Preclinical
Molecular Formula: C21H20N6O
Molecular Weight: 372.43
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CN(c1ncc(C)c(Nc3ccc4[nH]ncc4c3)n1)C2
Standard InChI: InChI=1S/C21H20N6O/c1-13-9-22-21(27-11-14-3-5-18(28-2)8-16(14)12-27)25-20(13)24-17-4-6-19-15(7-17)10-23-26-19/h3-10H,11-12H2,1-2H3,(H,23,26)(H,22,24,25)
Standard InChI Key: SEXIHZWZLSQPGH-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: 372.43 | Molecular Weight (Monoisotopic): 372.1699 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| 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: 13.09 | CX Basic pKa: 5.88 | CX LogP: 4.03 | CX LogD: 4.01 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.51 |
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):