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

ID: ALA4451587

Chembl Id: CHEMBL4451587

PubChem CID: 155522009

Max Phase: Preclinical

Molecular Formula: C28H23N3O5

Molecular Weight: 481.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1O/C(=C\Cn2cc(-c3cccc(O)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

Standard InChI:  InChI=1S/C28H23N3O5/c32-23-13-7-12-22(16-23)24-17-31(30-29-24)15-14-25-26(34-18-20-8-3-1-4-9-20)27(28(33)36-25)35-19-21-10-5-2-6-11-21/h1-14,16-17,32H,15,18-19H2/b25-14-

Standard InChI Key:  MHFZXYMLYAZQBO-QFEZKATASA-N

Alternative Forms

1. Parent:

   

   ALA4451587

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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: 481.51

Molecular Weight (Monoisotopic): 481.1638

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 95.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

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