ID: ALA4578327

Max Phase: Preclinical

Molecular Formula: C24H26F2N4O4

Molecular Weight: 472.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1C(=O)OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1

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

Standard InChI Key:  DLYGCGAFUMLSPW-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: 7.81

CX LogP: 2.69

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.85

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