3,4-bis(benzyloxy)-5-(2-(4-(4-bromophenyl)-1H-1,2,3-triazol-1-yl)ethylidene)furan-2(5H)-one

ID: ALA4567127

Chembl Id: CHEMBL4567127

PubChem CID: 155543860

Max Phase: Preclinical

Molecular Formula: C28H22BrN3O4

Molecular Weight: 544.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1O/C(=C\Cn2cc(-c3ccc(Br)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

Standard InChI:  InChI=1S/C28H22BrN3O4/c29-23-13-11-22(12-14-23)24-17-32(31-30-24)16-15-25-26(34-18-20-7-3-1-4-8-20)27(28(33)36-25)35-19-21-9-5-2-6-10-21/h1-15,17H,16,18-19H2/b25-15-

Standard InChI Key:  OYZMDTPMQBIVFA-MYYYXRDXSA-N

Alternative Forms

1. Parent:

   

   ALA4567127

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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: 544.41

Molecular Weight (Monoisotopic): 543.0794

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 75.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.51

References

1. Macan AM, Harej A, Cazin I, Klobučar M, Stepanić V, Pavelić K, Pavelić SK, Schols D, Snoeck R, Andrei G, Raić-Malić S..  (2019)  Antitumor and antiviral activities of 4-substituted 1,2,3-triazolyl-2,3-dibenzyl-L-ascorbic acid derivatives.,  184  [PMID:31586832] [10.1016/j.ejmech.2019.111739]

Source

Source(1):

• Scientific Literature