2-(Carboxymethyl)-5-((3-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)amino)methyl)benzoic acid

ID: ALA5190108

Chembl Id: CHEMBL5190108

PubChem CID: 168280818

Max Phase: Preclinical

Molecular Formula: C24H17NO7

Molecular Weight: 431.40

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(CNc2cc3c(cc2O)C(=O)c2ccccc2C3=O)cc1C(=O)O

Standard InChI:  InChI=1S/C24H17NO7/c26-20-10-18-17(22(29)14-3-1-2-4-15(14)23(18)30)9-19(20)25-11-12-5-6-13(8-21(27)28)16(7-12)24(31)32/h1-7,9-10,25-26H,8,11H2,(H,27,28)(H,31,32)

Standard InChI Key:  KUZOBYQYCRZEJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190108

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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: 431.40

Molecular Weight (Monoisotopic): 431.1005

AlogP: 3.11

#Rotatable Bonds: 6

Polar Surface Area: 141.00

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.44

CX Basic pKa: 2.45

CX LogP: 2.66

CX LogD: -3.60

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.08

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