| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289010
Max Phase: Preclinical
Molecular Formula: C15H18N8O
Molecular Weight: 326.36
Associated Items:
Representations
Canonical SMILES: COc1nc(Nc2ccc3[nH]ncc3c2)nc(N2CCNCC2)n1
Standard InChI: InChI=1S/C15H18N8O/c1-24-15-20-13(19-14(21-15)23-6-4-16-5-7-23)18-11-2-3-12-10(8-11)9-17-22-12/h2-3,8-9,16H,4-7H2,1H3,(H,17,22)(H,18,19,20,21)
Standard InChI Key: UDPFZGAUIUWSOR-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
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: 326.36 | Molecular Weight (Monoisotopic): 326.1604 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.88 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.92 | CX Basic pKa: 8.66 | CX LogP: 2.07 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.96 |
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):