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

ID: ALA4518370

Chembl Id: CHEMBL4518370

PubChem CID: 155541259

Max Phase: Preclinical

Molecular Formula: C24H23N3O5

Molecular Weight: 433.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1O/C(=C\Cn2cc(CCO)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

Standard InChI:  InChI=1S/C24H23N3O5/c28-14-12-20-15-27(26-25-20)13-11-21-22(30-16-18-7-3-1-4-8-18)23(24(29)32-21)31-17-19-9-5-2-6-10-19/h1-11,15,28H,12-14,16-17H2/b21-11-

Standard InChI Key:  MSUJSTGCJYYZSH-NHDPSOOVSA-N

Alternative Forms

1. Parent:

   

   ALA4518370

   ---

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: 433.46

Molecular Weight (Monoisotopic): 433.1638

AlogP: 2.90

#Rotatable Bonds: 10

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:

CX Basic pKa: 0.50

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.28

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