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5-((5H-dibenzo[b,f]azepin-5-yl)methyl)-3-(2-chlorophenyl)isoxazole
ID: ALA4856482
Chembl Id: CHEMBL4856482
PubChem CID: 164611383
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O
Molecular Weight: 384.87
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1ccccc1-c1cc(CN2c3ccccc3C=Cc3ccccc32)on1
Standard InChI: InChI=1S/C24H17ClN2O/c25-21-10-4-3-9-20(21)22-15-19(28-26-22)16-27-23-11-5-1-7-17(23)13-14-18-8-2-6-12-24(18)27/h1-15H,16H2
Standard InChI Key: HXMARASVQMNZDD-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: 384.87 | Molecular Weight (Monoisotopic): 384.1029 | AlogP: 6.82 | #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: 6.65 | CX LogD: 6.65 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.06 |
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] |