| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286854
Max Phase: Preclinical
Molecular Formula: C26H21N5O2S
Molecular Weight: 467.55
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(NC3CCN(c4ccc(-c5n[nH]c(=O)c6ccccc56)cc4)C3=O)cc2s1
Standard InChI: InChI=1S/C26H21N5O2S/c1-15-27-21-11-8-17(14-23(21)34-15)28-22-12-13-31(26(22)33)18-9-6-16(7-10-18)24-19-4-2-3-5-20(19)25(32)30-29-24/h2-11,14,22,28H,12-13H2,1H3,(H,30,32)
Standard InChI Key: XSYRIOMWWLBTDE-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 467.55 | Molecular Weight (Monoisotopic): 467.1416 | AlogP: 4.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 3.62 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.89 |
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):