| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271193
Max Phase: Preclinical
Molecular Formula: C23H24N4O2
Molecular Weight: 388.47
Associated Items:
Representations
Canonical SMILES: O=C1C(NC2CCCC2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C23H24N4O2/c28-22-19-8-4-3-7-18(19)21(25-26-22)15-9-11-17(12-10-15)27-14-13-20(23(27)29)24-16-5-1-2-6-16/h3-4,7-12,16,20,24H,1-2,5-6,13-14H2,(H,26,28)
Standard InChI Key: GUPSRDPUVAMCAD-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 Activities
Rho-associated protein kinase 2 6206 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: 388.47 | Molecular Weight (Monoisotopic): 388.1899 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.09 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 8.87 | CX LogP: 2.50 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.37 |
References
| 1. Hu Z, Sitkoff D, Glunz PW, Zou Y, Wang C, Muckelbauer JK, Adam LP, Wexler RR, Quan ML.. (2023) Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors., 88 [PMID:37119973] [10.1016/j.bmcl.2023.129304] |
Source
Source(1):