ID: ALA4577522

Max Phase: Preclinical

Molecular Formula: C24H25N3O6

Molecular Weight: 451.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1O[C@H]([C@@H](O)Cn2cc(CCO)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

Standard InChI:  InChI=1S/C24H25N3O6/c28-12-11-19-13-27(26-25-19)14-20(29)21-22(31-15-17-7-3-1-4-8-17)23(24(30)33-21)32-16-18-9-5-2-6-10-18/h1-10,13,20-21,28-29H,11-12,14-16H2/t20-,21+/m0/s1

Standard InChI Key:  LPVBOHVKOSVRMK-LEWJYISDSA-N

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

Properties

Molecular Weight: 451.48

Molecular Weight (Monoisotopic): 451.1743

AlogP: 1.74

#Rotatable Bonds: 11

Polar Surface Area: 115.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 0.51

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.02

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