5-((5H-dibenzo[b,f]azepin-5-yl)methyl)-3-m-tolylisoxazole

ID: ALA4851362

Chembl Id: CHEMBL4851362

PubChem CID: 164614477

Max Phase: Preclinical

Molecular Formula: C25H20N2O

Molecular Weight: 364.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)c1

Standard InChI:  InChI=1S/C25H20N2O/c1-18-7-6-10-21(15-18)23-16-22(28-26-23)17-27-24-11-4-2-8-19(24)13-14-20-9-3-5-12-25(20)27/h2-16H,17H2,1H3

Standard InChI Key:  NIODOAOMBWWZSE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4851362

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Associated Targets(non-human)

3T3 (57 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 364.45Molecular Weight (Monoisotopic): 364.1576AlogP: 6.47#Rotatable Bonds: 3
Polar Surface Area: 29.27Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.56CX LogD: 6.56
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.42Np Likeness Score: -1.12

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]

Source