ID: ALA2419237

Max Phase: Preclinical

Molecular Formula: C18H17F3N2O3

Molecular Weight: 366.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)[C@H]2C[C@H](C(=O)OCC(F)(F)F)[C@@H]3C=CC=NN23)cc1

Standard InChI:  InChI=1S/C18H17F3N2O3/c1-11-4-6-12(7-5-11)16(24)15-9-13(14-3-2-8-22-23(14)15)17(25)26-10-18(19,20)21/h2-8,13-15H,9-10H2,1H3/t13-,14-,15+/m0/s1

Standard InChI Key:  NRBBNTRQNAGDOT-SOUVJXGZSA-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: 366.34

Molecular Weight (Monoisotopic): 366.1191

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 58.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.93

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.72

References

1. Tucaliuc RA, Cotea VV, Niculaua M, Tuchilus C, Mantu D, Mangalagiu II..  (2013)  New pyridazine-fluorine derivatives: synthesis, chemistry and biological activity. Part II.,  67  [PMID:23891981] [10.1016/j.ejmech.2013.04.069]

Source

Source(1):

• Scientific Literature