ID: ALA1807121

Max Phase: Preclinical

Molecular Formula: C14H7F6N5O4

Molecular Weight: 423.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H7F6N5O4/c15-13(16,17)9-5-7(24(26)27)1-3-11(9)21-23-22-12-4-2-8(25(28)29)6-10(12)14(18,19)20/h1-6H,(H,21,22)

Standard InChI Key:  ZTUFOYDYQIKXSW-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: 423.23

Molecular Weight (Monoisotopic): 423.0402

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 123.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -1.12

References

1. Cimbora-Zovko T, Brozovic A, Piantanida I, Fritz G, Virag A, Alič B, Majce V, Kočevar M, Polanc S, Osmak M..  (2011)  Synthesis and biological evaluation of 4-nitro-substituted 1,3-diaryltriazenes as a novel class of potent antitumor agents.,  46  (7): [PMID:21550697] [10.1016/j.ejmech.2011.04.024]

2. Cappoen D, Vajs J, Uythethofken C, Virag A, Mathys V, Kočevar M, Verschaeve L, Gazvoda M, Polanc S, Huygen K, Košmrlj J..  (2014)  Anti-mycobacterial activity of 1,3-diaryltriazenes.,  77  [PMID:24631899] [10.1016/j.ejmech.2014.02.065]

3. Vajs J, Proud C, Brozovic A, Gazvoda M, Lloyd A, Roper DI, Osmak M, Košmrlj J, Dowson CG..  (2017)  Diaryltriazenes as antibacterial agents against methicillin resistant Staphylococcus aureus (MRSA) and Mycobacterium smegmatis.,  127  [PMID:28063354] [10.1016/j.ejmech.2016.12.060]

Source

Source(1):

• Scientific Literature