ID: ALA2297518

Max Phase: Preclinical

Molecular Formula: C23H14Br2N2O3S

Molecular Weight: 558.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)N(c3ccc(Br)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C23H14Br2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13+,26-23-

Standard InChI Key:  MCVFXWMDHUVAMM-VOYPSTMSSA-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: 558.25

Molecular Weight (Monoisotopic): 555.9092

AlogP: 6.72

#Rotatable Bonds: 4

Polar Surface Area: 69.97

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 6.99

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.30

References

1. Zhao D, Liu H, Zheng L, He G, Qu D, Han S.  (2013)  Synthesis of novel 4-thiazolidione derivatives as antibacterial agents against drug-resistant Staphylococcus epidermidis,  22  (8): [10.1007/s00044-012-0363-9]

Source

Source(1):

• Scientific Literature