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

ID: ALA4545949

PubChem CID: 155553657

Max Phase: Preclinical

Molecular Formula: C33H33N3O4

Molecular Weight: 535.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C33H33N3O4/c1-2-3-6-11-25-16-18-28(19-17-25)29-22-36(35-34-29)21-20-30-31(38-23-26-12-7-4-8-13-26)32(33(37)40-30)39-24-27-14-9-5-10-15-27/h4-5,7-10,12-20,22H,2-3,6,11,21,23-24H2,1H3/b30-20-

Standard InChI Key:  YKDPJYWQHPGNIG-COEJQBHMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4545949

   ---

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: 535.64

Molecular Weight (Monoisotopic): 535.2471

AlogP: 6.76

#Rotatable Bonds: 13

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: 7.21

CX LogD: 7.21

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.29

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