ID: ALA5220193

Max Phase: Preclinical

Molecular Formula: C26H19ClN2O5S

Molecular Weight: 506.97

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)c(C=C3C(=O)NC(=S)NC3=O)c2)cc1

Standard InChI:  InChI=1S/C26H19ClN2O5S/c1-33-25(32)17-6-4-16(5-7-17)18-8-11-22(34-14-15-2-9-20(27)10-3-15)19(12-18)13-21-23(30)28-26(35)29-24(21)31/h2-13H,14H2,1H3,(H2,28,29,30,31,35)

Standard InChI Key:  BOKVPWIFLCBCMS-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: 506.97

Molecular Weight (Monoisotopic): 506.0703

AlogP: 4.29

#Rotatable Bonds: 6

Polar Surface Area: 93.73

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: 5.49

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.89

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