5-(2-((4-chlorobenzyl)oxy)-5-(4-oxo-4H-chromen-6-yl)benzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

ID: ALA5219450

Chembl Id: CHEMBL5219450

PubChem CID: 168299050

Max Phase: Preclinical

Molecular Formula: C27H17ClN2O5S

Molecular Weight: 516.96

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccc3occc(=O)c3c2)ccc1OCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H17ClN2O5S/c28-19-5-1-15(2-6-19)14-35-23-7-3-16(17-4-8-24-20(12-17)22(31)9-10-34-24)11-18(23)13-21-25(32)29-27(36)30-26(21)33/h1-13H,14H2,(H2,29,30,32,33,36)

Standard InChI Key:  RIIRNQJJQUCJFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219450

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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: 516.96

Molecular Weight (Monoisotopic): 516.0547

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 97.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.44

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.60

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