N-[(E)-(4-methoxyphenyl)methyleneamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide

ID: ALA5202123

Chembl Id: CHEMBL5202123

PubChem CID: 168291969

Max Phase: Preclinical

Molecular Formula: C21H24N2O8

Molecular Weight: 432.43

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1

Standard InChI:  InChI=1S/C21H24N2O8/c1-29-14-6-2-12(3-7-14)10-22-23-20(28)13-4-8-15(9-5-13)30-21-19(27)18(26)17(25)16(11-24)31-21/h2-10,16-19,21,24-27H,11H2,1H3,(H,23,28)/b22-10+/t16-,17+,18+,19-,21-/m1/s1

Standard InChI Key:  SCUGUQSYCLGIJI-LDLUGTALSA-N

Alternative Forms

1. Parent:

   

   ALA5202123

   ---

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: 432.43

Molecular Weight (Monoisotopic): 432.1533

AlogP: -0.36

#Rotatable Bonds: 7

Polar Surface Area: 150.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: 1.35

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 0.25

References

1. Singh K, Kulkarni SS..  (2022)  Small Carbohydrate Derivatives as Potent Antibiofilm Agents.,  65  (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]

Source

Source(1):

• Scientific Literature