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5-((5H-dibenzo[b,f]azepin-5-yl)methyl)-3-p-tolylisoxazole
ID: ALA4875729
Chembl Id: CHEMBL4875729
PubChem CID: 164628488
Max Phase: Preclinical
Molecular Formula: C25H20N2O
Molecular Weight: 364.45
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)cc1
Standard InChI: InChI=1S/C25H20N2O/c1-18-10-12-19(13-11-18)23-16-22(28-26-23)17-27-24-8-4-2-6-20(24)14-15-21-7-3-5-9-25(21)27/h2-16H,17H2,1H3
Standard InChI Key: DTMLMEYJRGPLLK-UHFFFAOYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 364.45 | Molecular Weight (Monoisotopic): 364.1576 | AlogP: 6.47 | #Rotatable Bonds: 3 |
Polar Surface Area: 29.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.56 | CX LogD: 6.56 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.01 |
References
1. Umm-E-Farwa, Ullah S, Khan MA, Zafar H, Atia-Tul-Wahab, Younus M, Choudhary MI, Basha FZ.. (2021) Dibenzazepine-linked isoxazoles: New and potent class of α-glucosidase inhibitors., 40 [PMID:33766763] [10.1016/j.bmcl.2021.127979] |