ID: ALA4846264

Max Phase: Preclinical

Molecular Formula: C17H20N2O6

Molecular Weight: 348.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H20N2O6/c1-19-12-7-10(17(22)23-2)3-4-11(12)18-15(19)9-25-13-5-6-24-14(8-20)16(13)21/h3-7,13-14,16,20-21H,8-9H2,1-2H3/t13-,14-,16-/m1/s1

Standard InChI Key:  ACBLDDSNOCYTTO-IIAWOOMASA-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: 348.36

Molecular Weight (Monoisotopic): 348.1321

AlogP: 0.51

#Rotatable Bonds: 5

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: 3.92

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: 0.20

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