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ID: ALA5289629
Max Phase: Preclinical
Molecular Formula: C23H17N5O2
Molecular Weight: 395.42
Associated Items:
Representations
Canonical SMILES: O=c1[nH]nc(-c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)c2ccccc12
Standard InChI: InChI=1S/C23H17N5O2/c29-22-20-9-5-4-8-19(20)21(25-26-22)17-10-12-18(13-11-17)28-23(30)27(15-24-28)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,26,29)
Standard InChI Key: BNVUZXNFBBMMSW-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: 395.42 | Molecular Weight (Monoisotopic): 395.1382 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.57 | Molecular Species: NEUTRAL | HBA: 6 | 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: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.34 |
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):