5-((5H-dibenzo[b,f]azepin-5-yl)methyl)-3-(4-ethoxyphenyl)isoxazole

ID: ALA4869473

Chembl Id: CHEMBL4869473

PubChem CID: 164619778

Max Phase: Preclinical

Molecular Formula: C26H22N2O2

Molecular Weight: 394.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)cc1

Standard InChI:  InChI=1S/C26H22N2O2/c1-2-29-22-15-13-19(14-16-22)24-17-23(30-27-24)18-28-25-9-5-3-7-20(25)11-12-21-8-4-6-10-26(21)28/h3-17H,2,18H2,1H3

Standard InChI Key:  ARXDLXWJQGHSOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4869473

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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

Calculated Properties

Molecular Weight: 394.47

Molecular Weight (Monoisotopic): 394.1681

AlogP: 6.56

#Rotatable Bonds: 5

Polar Surface Area: 38.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.05

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

Source(1):

• Scientific Literature