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

ID: ALA4465508

Chembl Id: CHEMBL4465508

PubChem CID: 155531244

Max Phase: Preclinical

Molecular Formula: C26H27N3O4

Molecular Weight: 445.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

Standard InChI:  InChI=1S/C26H27N3O4/c1-26(2,3)22-16-29(28-27-22)15-14-21-23(31-17-19-10-6-4-7-11-19)24(25(30)33-21)32-18-20-12-8-5-9-13-20/h4-14,16H,15,17-18H2,1-3H3/b21-14-

Standard InChI Key:  BWQALKHZXSLGEV-STZFKDTASA-N

Alternative Forms

1. Parent:

   

   ALA4465508

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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: 445.52

Molecular Weight (Monoisotopic): 445.2002

AlogP: 4.66

#Rotatable Bonds: 8

Polar Surface Area: 75.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.44

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.43

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