| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281208
Max Phase: Preclinical
Molecular Formula: C25H30N4O3
Molecular Weight: 434.54
Associated Items:
Representations
Canonical SMILES: O=C(OCC1CCCO1)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
Standard InChI: InChI=1S/C25H30N4O3/c30-25(32-17-23-7-3-11-31-23)19-5-1-4-18(12-19)15-29-10-2-6-22(16-29)27-21-8-9-24-20(13-21)14-26-28-24/h1,4-5,8-9,12-14,22-23,27H,2-3,6-7,10-11,15-17H2,(H,26,28)
Standard InChI Key: MSDPZTKHHNBQPY-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
Associated Targets(non-human)
Rho-associated protein kinase 2 125 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 434.54 | Molecular Weight (Monoisotopic): 434.2318 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 8.20 | CX LogP: 3.40 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -1.52 |
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):