| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269267
Max Phase: Preclinical
Molecular Formula: C22H16FN7O
Molecular Weight: 413.42
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(-c2ccncc2)n1
Standard InChI: InChI=1S/C22H16FN7O/c23-17-10-15(1-4-20(17)31-16-2-3-18-14(9-16)12-26-30-18)27-21-11-19(28-22(24)29-21)13-5-7-25-8-6-13/h1-12H,(H,26,30)(H3,24,27,28,29)
Standard InChI Key: HITUMGOREHGTCV-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 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: 413.42 | Molecular Weight (Monoisotopic): 413.1400 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 5.99 | CX LogP: 3.72 | CX LogD: 3.70 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.71 |
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):