ID: ALA4531439

Max Phase: Preclinical

Molecular Formula: C24H26F2N4O3

Molecular Weight: 456.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(C(=O)OC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1

Standard InChI:  InChI=1S/C24H26F2N4O3/c1-17-3-2-4-18(11-17)23(31)33-20-7-9-29(10-8-20)13-24(32,14-30-16-27-15-28-30)21-6-5-19(25)12-22(21)26/h2-6,11-12,15-16,20,32H,7-10,13-14H2,1H3

Standard InChI Key:  WEPFFCQXGGZCQV-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: 456.49

Molecular Weight (Monoisotopic): 456.1973

AlogP: 3.07

#Rotatable Bonds: 7

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: 3.36

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.95

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