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

ID: ALA4469466

PubChem CID: 155533672

Max Phase: Preclinical

Molecular Formula: C30H21F6N3O4

Molecular Weight: 601.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1O/C(=C\Cn2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

Standard InChI:  InChI=1S/C30H21F6N3O4/c31-29(32,33)22-13-21(14-23(15-22)30(34,35)36)24-16-39(38-37-24)12-11-25-26(41-17-19-7-3-1-4-8-19)27(28(40)43-25)42-18-20-9-5-2-6-10-20/h1-11,13-16H,12,17-18H2/b25-11-

Standard InChI Key:  DOAZWPKHZGZOTG-GATIEOLUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4469466

   ---

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: 601.50

Molecular Weight (Monoisotopic): 601.1436

AlogP: 7.07

#Rotatable Bonds: 9

Polar Surface Area: 75.47

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.57

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