ID: ALA4105138

Max Phase: Preclinical

Molecular Formula: C13H14N4O5S

Molecular Weight: 338.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1

Standard InChI:  InChI=1S/C13H14N4O5S/c1-2-3-4-5-23-13-15-14-12(22-13)9-6-10(16(18)19)8-11(7-9)17(20)21/h6-8H,2-5H2,1H3

Standard InChI Key:  LRTMOFNKLLQTFJ-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: 338.35

Molecular Weight (Monoisotopic): 338.0685

AlogP: 3.84

#Rotatable Bonds: 8

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: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.31

Np Likeness Score: -1.69

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