ID: ALA4103580

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O4S

Molecular Weight: 404.84

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H13ClN4O4S/c1-10(23)19-14-6-12(7-15(8-14)22(24)25)16-20-21-17(26-16)27-9-11-2-4-13(18)5-3-11/h2-8H,9H2,1H3,(H,19,23)

Standard InChI Key:  CMDUEJAUPPVOGE-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: 404.84

Molecular Weight (Monoisotopic): 404.0346

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 111.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.21

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -2.40

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