ID: ALA4452368

Max Phase: Preclinical

Molecular Formula: C24H26F2N4O4

Molecular Weight: 472.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)OC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1

Standard InChI:  InChI=1S/C24H26F2N4O4/c1-33-19-5-2-17(3-6-19)23(31)34-20-8-10-29(11-9-20)13-24(32,14-30-16-27-15-28-30)21-7-4-18(25)12-22(21)26/h2-7,12,15-16,20,32H,8-11,13-14H2,1H3

Standard InChI Key:  VILVWPAQFYCZIX-UHFFFAOYSA-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: 472.49

Molecular Weight (Monoisotopic): 472.1922

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 89.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 7.84

CX LogP: 2.69

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.73

References

1. Emami S, Ghobadi E, Saednia S, Hashemi SM..  (2019)  Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.,  170  [PMID:30897396] [10.1016/j.ejmech.2019.03.020]

Source

Source(1):

• Scientific Literature