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ID: ALA5271236
Max Phase: Preclinical
Molecular Formula: C25H18F3N3O4
Molecular Weight: 481.43
Associated Items:
Representations
Canonical SMILES: O=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C25H18F3N3O4/c26-25(27,28)35-18-5-3-4-17(14-18)34-21-12-13-31(24(21)33)16-10-8-15(9-11-16)22-19-6-1-2-7-20(19)23(32)30-29-22/h1-11,14,21H,12-13H2,(H,30,32)
Standard InChI Key: NOKBFRMKWIPMQW-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 1 4723 Activities
Rho-associated protein kinase 2 6206 Activities
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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 |
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Properties
| Molecular Weight: 481.43 | Molecular Weight (Monoisotopic): 481.1249 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.13 |
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):