1,2-Dihydroxy-3-(piperazine-1-carbonyl)anthraquinone hydrobromide

ID: ALA5184973

Chembl Id: CHEMBL5184973

PubChem CID: 168283789

Max Phase: Preclinical

Molecular Formula: C19H17BrN2O5

Molecular Weight: 352.35

Names and Identifiers

Canonical SMILES:  Br.O=C1c2ccccc2C(=O)c2c1cc(C(=O)N1CCNCC1)c(O)c2O

Standard InChI:  InChI=1S/C19H16N2O5.BrH/c22-15-10-3-1-2-4-11(10)16(23)14-12(15)9-13(17(24)18(14)25)19(26)21-7-5-20-6-8-21;/h1-4,9,20,24-25H,5-8H2;1H

Standard InChI Key:  XBKURUHEEOAQIL-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

Calculated Properties

Molecular Weight: 352.35

Molecular Weight (Monoisotopic): 352.1059

AlogP: 0.92

#Rotatable Bonds: 1

Polar Surface Area: 106.94

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.36

CX Basic pKa: 7.64

CX LogP: 1.41

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: 0.15

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