ID: ALA4103592

Max Phase: Preclinical

Molecular Formula: C16H10F3N3O3S

Molecular Weight: 381.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)o2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H10F3N3O3S/c17-16(18,19)12-6-11(7-13(8-12)22(23)24)14-20-21-15(25-14)26-9-10-4-2-1-3-5-10/h1-8H,9H2

Standard InChI Key:  AIXMLNIHIQKGEF-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: 381.33

Molecular Weight (Monoisotopic): 381.0395

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -2.13

References

1. Karabanovich G, Němeček J, Valášková L, Carazo A, Konečná K, Stolaříková J, Hrabálek A, Pavliš O, Pávek P, Vávrová K, Roh J, Klimešová V..  (2017)  S-substituted 3,5-dinitrophenyl 1,3,4-oxadiazole-2-thiols and tetrazole-5-thiols as highly efficient antitubercular agents.,  126  [PMID:27907875] [10.1016/j.ejmech.2016.11.041]

Source

Source(1):

• Scientific Literature