ID: ALA4436709

Max Phase: Preclinical

Molecular Formula: C29H36F2N4O3

Molecular Weight: 526.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCc1ccc(C(=O)OC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1

Standard InChI:  InChI=1S/C29H36F2N4O3/c1-2-3-4-5-6-22-7-9-23(10-8-22)28(36)38-25-13-15-34(16-14-25)18-29(37,19-35-21-32-20-33-35)26-12-11-24(30)17-27(26)31/h7-12,17,20-21,25,37H,2-6,13-16,18-19H2,1H3

Standard InChI Key:  IGSXKIRIYCSXPP-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: 526.63

Molecular Weight (Monoisotopic): 526.2755

AlogP: 4.89

#Rotatable Bonds: 12

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: 7.83

CX LogP: 5.59

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.53

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