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ID: ALA5272373
Max Phase: Preclinical
Molecular Formula: C25H22N4O2
Molecular Weight: 410.48
Associated Items:
Representations
Canonical SMILES: O=C1C(NCc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C25H22N4O2/c30-24-21-9-5-4-8-20(21)23(27-28-24)18-10-12-19(13-11-18)29-15-14-22(25(29)31)26-16-17-6-2-1-3-7-17/h1-13,22,26H,14-16H2,(H,28,30)
Standard InChI Key: LXGLTCMUDJFNQJ-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 |
|---|
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: 410.48 | Molecular Weight (Monoisotopic): 410.1743 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 8.00 | CX LogP: 3.09 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.32 |
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):