| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269818
Max Phase: Preclinical
Molecular Formula: C19H17N5O2
Molecular Weight: 347.38
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)c1
Standard InChI: InChI=1S/C19H17N5O2/c1-26-15-4-2-3-12(7-15)9-20-19(25)18-23-16-6-5-13(8-17(16)24-18)14-10-21-22-11-14/h2-8,10-11H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24)
Standard InChI Key: WXCIYGDFFVRMTI-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.38 | Molecular Weight (Monoisotopic): 347.1382 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 2.47 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.56 |
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):