ID: ALA4553687

Max Phase: Preclinical

Molecular Formula: C24H23F5N4O3

Molecular Weight: 510.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H23F5N4O3/c25-18-4-5-20(21(26)11-18)23(35,13-33-15-30-14-31-33)12-32-8-6-19(7-9-32)36-22(34)16-2-1-3-17(10-16)24(27,28)29/h1-5,10-11,14-15,19,35H,6-9,12-13H2

Standard InChI Key:  IKOIGPCPIWWDLJ-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: 510.46

Molecular Weight (Monoisotopic): 510.1690

AlogP: 3.78

#Rotatable Bonds: 7

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.85

CX Basic pKa: 7.82

CX LogP: 3.73

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.98

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