ID: ALA2297514

Max Phase: Preclinical

Molecular Formula: C24H16Cl2N2O4S

Molecular Weight: 499.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1cccc(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1

Standard InChI:  InChI=1S/C24H16Cl2N2O4S/c25-16-4-8-18(9-5-16)27-24-28(19-10-6-17(26)7-11-19)23(31)21(33-24)13-15-2-1-3-20(12-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-

Standard InChI Key:  ICHTZDRFPNYELH-CIFGJUBISA-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: 499.38

Molecular Weight (Monoisotopic): 498.0208

AlogP: 6.27

#Rotatable Bonds: 6

Polar Surface Area: 79.20

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 6.32

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.55

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