ID: ALA1807075

Max Phase: Preclinical

Molecular Formula: C14H7Cl2F6N3

Molecular Weight: 402.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1cc(/N=N/Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl

Standard InChI:  InChI=1S/C14H7Cl2F6N3/c15-11-3-1-7(5-9(11)13(17,18)19)23-25-24-8-2-4-12(16)10(6-8)14(20,21)22/h1-6H,(H,23,24)

Standard InChI Key:  UMCBDFKFYOZVOW-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: 402.12

Molecular Weight (Monoisotopic): 400.9921

AlogP: 7.14

#Rotatable Bonds: 3

Polar Surface Area: 36.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: -1.13

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]

Source

Source(1):

• Scientific Literature