ID: ALA4104413

Max Phase: Preclinical

Molecular Formula: C15H8Cl2N4O5S

Molecular Weight: 427.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C15H8Cl2N4O5S/c16-10-2-1-8(13(17)5-10)7-27-15-19-18-14(26-15)9-3-11(20(22)23)6-12(4-9)21(24)25/h1-6H,7H2

Standard InChI Key:  SRVNEAMSJUDEJT-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: 427.23

Molecular Weight (Monoisotopic): 425.9592

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 125.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -2.01

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