ID: ALA2018822

Max Phase: Preclinical

Molecular Formula: C21H20F2N6O

Molecular Weight: 410.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Cn2cc(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1

Standard InChI:  InChI=1S/C21H20F2N6O/c1-15-2-4-16(5-3-15)10-28-11-18(26-27-28)9-21(30,12-29-14-24-13-25-29)19-7-6-17(22)8-20(19)23/h2-8,11,13-14,30H,9-10,12H2,1H3

Standard InChI Key:  FFACMOFSJMWATH-UHFFFAOYSA-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: 410.43

Molecular Weight (Monoisotopic): 410.1667

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 81.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 2.01

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.51

References

1. Zou Y, Zhao Q, Liao J, Hu H, Yu S, Chai X, Xu M, Wu Q..  (2012)  New triazole derivatives as antifungal agents: synthesis via click reaction, in vitro evaluation and molecular docking studies.,  22  (8): [PMID:22437114] [10.1016/j.bmcl.2012.02.042]

Source

Source(1):

• Scientific Literature