| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269663
Max Phase: Preclinical
Molecular Formula: C23H26N6O2
Molecular Weight: 418.50
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN(CCN(C)C)C(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)c1
Standard InChI: InChI=1S/C23H26N6O2/c1-28(2)9-10-29(15-16-5-4-6-19(11-16)31-3)23(30)22-20-8-7-17(12-21(20)26-27-22)18-13-24-25-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,24,25)(H,26,27)
Standard InChI Key: WYHIMLBLXVJQLL-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
cAMP-dependent protein kinase (PKA) 929 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 418.50 | Molecular Weight (Monoisotopic): 418.2117 | AlogP: 3.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 8.45 | CX LogP: 2.52 | CX LogD: 1.42 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.75 |
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):