Methyl 2-O-(2-nitro-4-trifluoromethyl-benzoyl)-3-O-toluoyl-beta-D-talopyranoside

ID: ALA5193025

Chembl Id: CHEMBL5193025

PubChem CID: 164513434

Max Phase: Preclinical

Molecular Formula: C23H22F3NO10

Molecular Weight: 529.42

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1

Standard InChI Key:  VLBBOLJDXZIPOG-NOYKIMNZSA-N

Alternative Forms

1. Parent:

   

   ALA5193025

   ---

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: 529.42

Molecular Weight (Monoisotopic): 529.1196

AlogP: 2.40

#Rotatable Bonds: 7

Polar Surface Area: 154.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.01

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 0.23

References

1. Bum-Erdene K, Collins PM, Hugo MW, Tarighat SS, Fei F, Kishor C, Leffler H, Nilsson UJ, Groffen J, Grice ID, Heisterkamp N, Blanchard H..  (2022)  Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.,  65  (8.0): [PMID:35427125] [10.1021/acs.jmedchem.1c01296]

Source

Source(1):

• Scientific Literature