| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267373
Max Phase: Preclinical
Molecular Formula: C22H21N5O2
Molecular Weight: 387.44
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN(C(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)C2CC2)c1
Standard InChI: InChI=1S/C22H21N5O2/c1-29-18-4-2-3-14(9-18)13-27(17-6-7-17)22(28)21-19-8-5-15(10-20(19)25-26-21)16-11-23-24-12-16/h2-5,8-12,17H,6-7,13H2,1H3,(H,23,24)(H,25,26)
Standard InChI Key: ZLEUEKMGESFKPF-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: 387.44 | Molecular Weight (Monoisotopic): 387.1695 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 2.28 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.85 |
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):