ID: ALA4446515

Max Phase: Preclinical

Molecular Formula: C27H32F2N4O3

Molecular Weight: 498.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)OC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1

Standard InChI:  InChI=1S/C27H32F2N4O3/c1-26(2,3)20-6-4-19(5-7-20)25(34)36-22-10-12-32(13-11-22)15-27(35,16-33-18-30-17-31-33)23-9-8-21(28)14-24(23)29/h4-9,14,17-18,22,35H,10-13,15-16H2,1-3H3

Standard InChI Key:  FJQWBNCMFUBQOP-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: 498.57

Molecular Weight (Monoisotopic): 498.2442

AlogP: 4.06

#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: 4.39

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 36

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