Ammonium 5-{5-{N-[5-(3-carboxy-4-hydroxyphenyl)-2-furanylmethyl]-N-propargylaminomethyl}-2-furanyl}-2-hydroxybenzoate

ID: ALA5170581

Chembl Id: CHEMBL5170581

PubChem CID: 168270567

Max Phase: Preclinical

Molecular Formula: C27H27N3O8

Molecular Weight: 487.46

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1)Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N.N

Standard InChI:  InChI=1S/C27H21NO8.2H3N/c1-2-11-28(14-18-5-9-24(35-18)16-3-7-22(29)20(12-16)26(31)32)15-19-6-10-25(36-19)17-4-8-23(30)21(13-17)27(33)34;;/h1,3-10,12-13,29-30H,11,14-15H2,(H,31,32)(H,33,34);2*1H3

Standard InChI Key:  XBDGWQHTCISIHH-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: 487.46

Molecular Weight (Monoisotopic): 487.1267

AlogP: 4.65

#Rotatable Bonds: 9

Polar Surface Area: 144.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.35

CX Basic pKa: 6.76

CX LogP: 2.05

CX LogD: -1.58

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.52

References

1. Moya-Garzon MD, Rodriguez-Rodriguez B, Martin-Higueras C, Franco-Montalban F, Fernandes MX, Gomez-Vidal JA, Pey AL, Salido E, Diaz-Gavilan M..  (2022)  New salicylic acid derivatives, double inhibitors of glycolate oxidase and lactate dehydrogenase, as effective agents decreasing oxalate production.,  237  [PMID:35500475] [10.1016/j.ejmech.2022.114396]

Source

Source(1):

• Scientific Literature