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

ID: ALA4545133

PubChem CID: 155553030

Max Phase: Preclinical

Molecular Formula: C32H39N3O4

Molecular Weight: 529.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

Standard InChI:  InChI=1S/C32H39N3O4/c1-2-3-4-5-6-7-8-15-20-28-23-35(34-33-28)22-21-29-30(37-24-26-16-11-9-12-17-26)31(32(36)39-29)38-25-27-18-13-10-14-19-27/h9-14,16-19,21,23H,2-8,15,20,22,24-25H2,1H3/b29-21-

Standard InChI Key:  NMIJWLWHFWIMBB-ANYBSYGZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4545133

   ---

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: 529.68

Molecular Weight (Monoisotopic): 529.2941

AlogP: 7.05

#Rotatable Bonds: 17

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: 0.56

CX LogP: 7.28

CX LogD: 7.28

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -0.23

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