sodium 3'-(alpha-Dmannopyranosyloxy)-biphenyl-4-carboxylate

ID: ALA1802193

Chembl Id: CHEMBL1802193

PubChem CID: 49856544

Max Phase: Preclinical

Molecular Formula: C19H19NaO8

Molecular Weight: 376.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+]

Standard InChI:  InChI=1S/C19H20O8.Na/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-3-1-2-12(8-13)10-4-6-11(7-5-10)18(24)25;/h1-8,14-17,19-23H,9H2,(H,24,25);/q;+1/p-1/t14-,15-,16+,17+,19+;/m1./s1

Standard InChI Key:  UFKQXGBBRRLBIY-DKNLRZDWSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.36

Molecular Weight (Monoisotopic): 376.1158

AlogP: 0.23

#Rotatable Bonds: 5

Polar Surface Area: 136.68

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: -2.42

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: 1.03

References

1. Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, Lüthi C, Scharenberg M, Bezençon J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B..  (2010)  FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation.,  53  (24): [PMID:21105658] [10.1021/jm101011y]

Source

Source(1):

• Scientific Literature