ID: ALA4438108

Max Phase: Preclinical

Molecular Formula: C25H28F2N4O3

Molecular Weight: 470.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(C(=O)OC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1

Standard InChI:  InChI=1S/C25H28F2N4O3/c1-2-18-3-5-19(6-4-18)24(32)34-21-9-11-30(12-10-21)14-25(33,15-31-17-28-16-29-31)22-8-7-20(26)13-23(22)27/h3-8,13,16-17,21,33H,2,9-12,14-15H2,1H3

Standard InChI Key:  QWPKELGXKVUNMF-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: 470.52

Molecular Weight (Monoisotopic): 470.2129

AlogP: 3.33

#Rotatable Bonds: 8

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 7.83

CX LogP: 3.81

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -0.81

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