ID: ALA4868598

Max Phase: Preclinical

Molecular Formula: C18H22N2O6

Molecular Weight: 362.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1ccc2c(c1)nc(CO[C@@H]1C=CO[C@H](CO)[C@@H]1O)n2C

Standard InChI:  InChI=1S/C18H22N2O6/c1-3-24-18(23)11-4-5-13-12(8-11)19-16(20(13)2)10-26-14-6-7-25-15(9-21)17(14)22/h4-8,14-15,17,21-22H,3,9-10H2,1-2H3/t14-,15-,17-/m1/s1

Standard InChI Key:  VSHSIOZVAMTVGW-BFYDXBDKSA-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: 362.38

Molecular Weight (Monoisotopic): 362.1478

AlogP: 0.90

#Rotatable Bonds: 6

Polar Surface Area: 103.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.05

CX Basic pKa: 3.19

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: 0.03

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