ID: ALA4095835

Max Phase: Preclinical

Molecular Formula: C16H9ClF3N3O3S

Molecular Weight: 415.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H9ClF3N3O3S/c17-12-3-1-9(2-4-12)8-27-15-22-21-14(26-15)10-5-11(16(18,19)20)7-13(6-10)23(24)25/h1-7H,8H2

Standard InChI Key:  WKEPDXWOQWKSFD-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: 415.78

Molecular Weight (Monoisotopic): 415.0005

AlogP: 5.61

#Rotatable Bonds: 5

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -2.24

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