ID: ALA4099328

Max Phase: Preclinical

Molecular Formula: C14H14N4O5S

Molecular Weight: 350.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(-c2nnc(SC3CCCCC3)o2)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C14H14N4O5S/c19-17(20)10-6-9(7-11(8-10)18(21)22)13-15-16-14(23-13)24-12-4-2-1-3-5-12/h6-8,12H,1-5H2

Standard InChI Key:  DCTZQVHWNKWSBK-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: 350.36

Molecular Weight (Monoisotopic): 350.0685

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 125.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.48

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