ID: ALA3237105

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-])c(C(F)(F)F)c2)cc1C(F)(F)F

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

Standard InChI Key:  RNYQWKBESHNHDM-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: -1.03

References

1. 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