ID: ALA5198598

Max Phase: Preclinical

Molecular Formula: C21H14O6S

Molecular Weight: 394.40

Representations

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)c1

Standard InChI:  InChI=1S/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3

Standard InChI Key:  WPYXBDKRZLNIPS-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: 394.40

Molecular Weight (Monoisotopic): 394.0511

AlogP: 2.94

#Rotatable Bonds: 2

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.29

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: 0.14

References

1. Nain-Perez A, Foller Füchtbauer A, Håversen L, Lulla A, Gao C, Matic J, Monjas L, Rodríguez A, Brear P, Kim W, Hyvönen M, Borén J, Mardinoglu A, Uhlen M, Grøtli M..  (2022)  Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.,  234  [PMID:35290845] [10.1016/j.ejmech.2022.114270]

Source

Source(1):

• Scientific Literature