ID: ALA5220166

Max Phase: Preclinical

Molecular Formula: C26H19Cl3N2O4S

Molecular Weight: 561.87

Representations

Canonical SMILES:  CN1C(=O)C(=Cc2cc(-c3cc(Cl)c(O)c(Cl)c3)ccc2OCc2ccc(Cl)cc2)C(=O)N(C)C1=S

Standard InChI:  InChI=1S/C26H19Cl3N2O4S/c1-30-24(33)19(25(34)31(2)26(30)36)10-17-9-15(16-11-20(28)23(32)21(29)12-16)5-8-22(17)35-13-14-3-6-18(27)7-4-14/h3-12,32H,13H2,1-2H3

Standard InChI Key:  FGKFCHPCQBBSKS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 561.87

Molecular Weight (Monoisotopic): 560.0131

AlogP: 6.20

#Rotatable Bonds: 5

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.46

CX Basic pKa:

CX LogP: 6.84

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.79

References

1. Cheng S, Wang Q, Chen X, Chen J, Wang B, Chen D, Shen D, Tian J, Ye F, Lu Y, Huang H, Lu Y, Zhang D..  (2022)  Discovery of biphenyls bearing thiobarbiturate fragment by structure-based strategy as Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors.,  73  [PMID:36150342] [10.1016/j.bmc.2022.117006]

Source

Source(1):

• Scientific Literature