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ID: ALA4847282
Max Phase: Preclinical
Molecular Formula: C24H21NO5
Molecular Weight: 403.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN2CCOc3cc(-c4ccc5c(c4)OCO5)ccc3C2=O)c1
Standard InChI: InChI=1S/C24H21NO5/c1-27-19-4-2-3-16(11-19)14-25-9-10-28-22-12-17(5-7-20(22)24(25)26)18-6-8-21-23(13-18)30-15-29-21/h2-8,11-13H,9-10,14-15H2,1H3
Standard InChI Key: LNNPRCWSSTYSSW-UHFFFAOYSA-N
Associated Targets(Human)
ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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TNIK Tchem TRAF2- and NCK-interacting kinase (1174 Activities)
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HCT-116 (91556 Activities)
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Molecule Features
| 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 |
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: 403.43 | Molecular Weight (Monoisotopic): 403.1420 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.63 |
References
| 1. Sun Y, Li Y, Miao Z, Yang R, Zhang Y, Wu M, Lin G, Li L.. (2021) Discovery of 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one derivatives as a new class of ROCK inhibitors for the treatment of glaucoma., 45 [PMID:34044123] [10.1016/j.bmcl.2021.128138] |
| 2. Li Y, Zhang L, Yang R, Qiao Z, Wu M, Huang C, Tian C, Luo X, Yang W, Zhang Y, Li L, Yang S.. (2022) Discovery of 3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one Derivatives as a New Class of Selective TNIK Inhibitors and Evaluation of Their Anti-Colorectal Cancer Effects., 65 (3.0): [PMID:34985886] [10.1021/acs.jmedchem.1c00672] |
Source
Source(1):