5-((3',5'-dichloro-4-((4-chlorobenzyl)oxy)-4'-hydroxy-[1,1'-biphenyl]-3-yl)methylene)-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA5220166

Chembl Id: CHEMBL5220166

PubChem CID: 168299318

Max Phase: Preclinical

Molecular Formula: C26H19Cl3N2O4S

Molecular Weight: 561.87

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5220166

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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

Calculated 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