ID: ALA435795

Max Phase: Preclinical

Molecular Formula: C19H14FN5O

Molecular Weight: 347.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2ccc(/C(=N/O)c3ccccc3)nn2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H14FN5O/c20-14-8-6-13(7-9-14)18-19(21)22-16-11-10-15(23-25(16)18)17(24-26)12-4-2-1-3-5-12/h1-11,26H,21H2/b24-17+

Standard InChI Key:  PBCRIASDIBXKSF-JJIBRWJFSA-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: 347.35

Molecular Weight (Monoisotopic): 347.1182

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 88.80

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.86

CX Basic pKa: 2.99

CX LogP: 3.89

CX LogD: 1.83

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -1.28

References

1. Hamdouchi C, Sanchez-Martinez C, Gruber J, Del Prado M, Lopez J, Rubio A, Heinz BA..  (2003)  Imidazo[1,2-b]pyridazines, novel nucleus with potent and broad spectrum activity against human picornaviruses: design, synthesis, and biological evaluation.,  46  (20): [PMID:13678411] [10.1021/jm020583i]

2. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H..  (2009)  Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.,  17  (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075]

Source

Source(1):

• Scientific Literature