ID: ALA4873509

Max Phase: Preclinical

Molecular Formula: C18H19NO6

Molecular Weight: 345.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccc2ccc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)nc2c1

Standard InChI:  InChI=1S/C18H19NO6/c1-23-18(22)12-3-2-11-4-5-13(19-14(11)8-12)10-25-15-6-7-24-16(9-20)17(15)21/h2-8,15-17,20-21H,9-10H2,1H3/t15-,16-,17-/m1/s1

Standard InChI Key:  RGQUDGLEAUKLIE-BRWVUGGUSA-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: 345.35

Molecular Weight (Monoisotopic): 345.1212

AlogP: 1.17

#Rotatable Bonds: 5

Polar Surface Area: 98.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.05

CX Basic pKa: 2.04

CX LogP: 0.97

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: 0.52

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