ID: ALA3237096

Max Phase: Preclinical

Molecular Formula: C14H7F8N3

Molecular Weight: 369.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1c(/N=N/Nc2cccc(C(F)(F)F)c2F)cccc1C(F)(F)F

Standard InChI:  InChI=1S/C14H7F8N3/c15-11-7(13(17,18)19)3-1-5-9(11)23-25-24-10-6-2-4-8(12(10)16)14(20,21)22/h1-6H,(H,23,24)

Standard InChI Key:  OKNMHLWEONKRLN-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: 369.21

Molecular Weight (Monoisotopic): 369.0512

AlogP: 6.11

#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: 5.96

CX LogD: 5.96

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.93

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