ID: ALA1806504

Max Phase: Preclinical

Molecular Formula: C14H9Br2N5O5

Molecular Weight: 487.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br

Standard InChI:  InChI=1S/C14H9Br2N5O5/c1-8(22)19(14-5-3-10(21(25)26)7-12(14)16)18-17-13-4-2-9(20(23)24)6-11(13)15/h2-7H,1H3/b18-17+

Standard InChI Key:  SUXPQDFTDWDRSM-ISLYRVAYSA-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: 487.06

Molecular Weight (Monoisotopic): 484.8970

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 131.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -0.97

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