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ID: ALA4438748
Max Phase: Preclinical
Molecular Formula: C26H23N3O5
Molecular Weight: 457.49
Molecule Type: Unknown
Associated Items:
ID: ALA4438748
Max Phase: Preclinical
Molecular Formula: C26H23N3O5
Molecular Weight: 457.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
Standard InChI: InChI=1S/C26H23N3O5/c1-29(2)20-8-6-17(7-9-20)26(32)28-19-5-3-4-18(14-19)27-25(31)16-34-21-10-11-22-23(30)12-13-33-24(22)15-21/h3-15H,16H2,1-2H3,(H,27,31)(H,28,32)
Standard InChI Key: WVGDUQVQWLHVEA-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 457.49 | Molecular Weight (Monoisotopic): 457.1638 | AlogP: 4.13 | #Rotatable Bonds: 7 |
Polar Surface Area: 100.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.48 | CX Basic pKa: 3.16 | CX LogP: 3.62 | CX LogD: 3.62 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.15 |
1. Zhao L, Li Y, Wang Y, Qiao Z, Miao Z, Yang J, Huang L, Tian C, Li L, Chen D, Yang S.. (2019) Discovery of 4H-Chromen-4-one Derivatives as a New Class of Selective Rho Kinase (ROCK) Inhibitors, which Showed Potent Activity in ex Vivo Diabetic Retinopathy Models., 62 (23): [PMID:31693351] [10.1021/acs.jmedchem.9b01143] |
2. Xie Z, Yang X, Duan Y, Han J, Liao C.. (2021) Small-Molecule Kinase Inhibitors for the Treatment of Nononcologic Diseases., 64 (3.0): [PMID:33481605] [10.1021/acs.jmedchem.0c01511] |
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