(Z)-5-((5H-dibenzo[b,f]azepin-5-yl)methyl)-3-(3-(benzyloxy)phenyl)isoxazole

ID: ALA4877921

Chembl Id: CHEMBL4877921

PubChem CID: 164628292

Max Phase: Preclinical

Molecular Formula: C31H24N2O2

Molecular Weight: 456.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=Cc2ccccc2N(Cc2cc(-c3cccc(OCc4ccccc4)c3)no2)c2ccccc21

Standard InChI:  InChI=1S/C31H24N2O2/c1-2-9-23(10-3-1)22-34-27-14-8-13-26(19-27)29-20-28(35-32-29)21-33-30-15-6-4-11-24(30)17-18-25-12-5-7-16-31(25)33/h1-20H,21-22H2

Standard InChI Key:  KNRPKAJSYSODJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877921

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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: 456.55

Molecular Weight (Monoisotopic): 456.1838

AlogP: 7.74

#Rotatable Bonds: 6

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: 7.61

CX LogD: 7.61

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.93

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