ID: ALA4100179

Max Phase: Preclinical

Molecular Formula: C17H13N5O6S

Molecular Weight: 415.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C17H13N5O6S/c1-10(23)18-13-6-12(7-15(8-13)22(26)27)16-19-20-17(28-16)29-9-11-2-4-14(5-3-11)21(24)25/h2-8H,9H2,1H3,(H,18,23)

Standard InChI Key:  FSKSBZVKEVDYFK-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: 415.39

Molecular Weight (Monoisotopic): 415.0587

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 154.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -2.09

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