ID: ALA4100446

Max Phase: Preclinical

Molecular Formula: C9H5F9N6O3

Molecular Weight: 416.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C9H5F9N6O3/c1-27-3(25)2-5(26,24-4(20-19-2)21-22-23-24)6(10,11)7(12,13)8(14,15)9(16,17)18/h26H,1H3,(H,20,21,23)

Standard InChI Key:  LBAAFEMFVBTQLN-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: 416.16

Molecular Weight (Monoisotopic): 416.0279

AlogP: 0.74

#Rotatable Bonds: 4

Polar Surface Area: 114.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.25

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.90

References

1. Shchegol'kov EV, Makhaeva GF, Boltneva NP, Lushchekina SV, Serebryakova OG, Rudakova EV, Kovaleva NV, Burgart YV, Saloutin VI, Chupakhin ON, Bachurin SO, Richardson RJ..  (2017)  Synthesis, molecular docking, and biological activity of polyfluoroalkyl dihydroazolo[5,1-c][1,2,4]triazines as selective carboxylesterase inhibitors.,  25  (15): [PMID:28578994] [10.1016/j.bmc.2017.05.045]

Source

Source(1):

• Scientific Literature