ID: ALA2442705

Max Phase: Preclinical

Molecular Formula: C24H20F3N5O2

Molecular Weight: 467.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1

Standard InChI:  InChI=1S/C24H20F3N5O2/c1-15-3-5-17(6-4-15)23(33)34-24(11-32-14-29-13-31-32,19-8-7-18(25)9-20(19)26)16(2)22-21(27)10-28-12-30-22/h3-10,12-14,16H,11H2,1-2H3/t16-,24+/m0/s1

Standard InChI Key:  NNXDNQUTLDVJAS-UPCLLVRISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 467.45

Molecular Weight (Monoisotopic): 467.1569

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 82.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.26

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.92

References

1. Kalamkar V, Joshi M, Borkar V, Srivastava S, Kanyalkar M..  (2013)  Intermolecular interaction of voriconazole analogues with model membrane by DSC and NMR, and their antifungal activity using NMR based metabolic profiling.,  21  (21): [PMID:24012381] [10.1016/j.bmc.2013.08.004]

Source

Source(1):

• Scientific Literature