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

ID: ALA4878571

Chembl Id: CHEMBL4878571

PubChem CID: 164626403

Max Phase: Preclinical

Molecular Formula: C26H21ClN2O2

Molecular Weight: 428.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(-c2cc(CN3c4ccccc4C=Cc4ccccc43)on2)ccc1Cl

Standard InChI:  InChI=1S/C26H21ClN2O2/c1-2-30-26-15-20(13-14-22(26)27)23-16-21(31-28-23)17-29-24-9-5-3-7-18(24)11-12-19-8-4-6-10-25(19)29/h3-16H,2,17H2,1H3

Standard InChI Key:  NJYCVYOMZPHAIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4878571

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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: 428.92

Molecular Weight (Monoisotopic): 428.1292

AlogP: 7.22

#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: 6.85

CX LogD: 6.85

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.18

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