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

ID: ALA4538303

Chembl Id: CHEMBL4538303

PubChem CID: 155549138

Max Phase: Preclinical

Molecular Formula: C29H25N3O5

Molecular Weight: 495.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C29H25N3O5/c1-34-24-14-12-23(13-15-24)25-18-32(31-30-25)17-16-26-27(35-19-21-8-4-2-5-9-21)28(29(33)37-26)36-20-22-10-6-3-7-11-22/h2-16,18H,17,19-20H2,1H3/b26-16-

Standard InChI Key:  XYGIFCBHPVHOTE-QQXSKIMKSA-N

Alternative Forms

1. Parent:

   

   ALA4538303

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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: 495.54

Molecular Weight (Monoisotopic): 495.1794

AlogP: 5.04

#Rotatable Bonds: 10

Polar Surface Area: 84.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.42

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