ID: ALA4850222

Max Phase: Preclinical

Molecular Formula: C16H18N2O6

Molecular Weight: 334.33

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21

Standard InChI:  InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1

Standard InChI Key:  QQZYRRIGHJNGGY-UMVBOHGHSA-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: 334.33

Molecular Weight (Monoisotopic): 334.1165

AlogP: 0.42

#Rotatable Bonds: 5

Polar Surface Area: 114.04

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.93

CX Basic pKa: 4.61

CX LogP: -1.06

CX LogD: -3.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 0.30

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