ID: ALA4860539

Max Phase: Preclinical

Molecular Formula: C15H16N2O6

Molecular Weight: 320.30

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccc2nc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)[nH]c2c1

Standard InChI:  InChI=1S/C15H16N2O6/c18-6-12-14(19)11(3-4-22-12)23-7-13-16-9-2-1-8(15(20)21)5-10(9)17-13/h1-5,11-12,14,18-19H,6-7H2,(H,16,17)(H,20,21)/t11-,12-,14-/m1/s1

Standard InChI Key:  KHQQXFVNQRTING-YRGRVCCFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 320.30

Molecular Weight (Monoisotopic): 320.1008

AlogP: 0.41

#Rotatable Bonds: 5

Polar Surface Area: 124.90

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.96

CX Basic pKa: 4.96

CX LogP: -1.49

CX LogD: -3.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 0.39

References

1. Hassan M, Baussière F, Guzelj S, Sundin AP, Håkansson M, Kovačič R, Leffler H, Tomašič T, Anderluh M, Jakopin Ž, Nilsson UJ..  (2021)  Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain.,  12  (11.0): [PMID:34795863] [10.1021/acsmedchemlett.1c00371]

Source

Source(1):

• Scientific Literature