ID: ALA4868851

Max Phase: Preclinical

Molecular Formula: C22H38N2O16

Molecular Weight: 586.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)19(9(4-26)37-20(11)35)40-21-12(24-7(2)28)15(31)14(30)10(39-21)5-36-22-18(34)17(33)13(29)8(3-25)38-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20?,21+,22-/m1/s1

Standard InChI Key:  WEIIBWPCCAUNBG-GWHANOICSA-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: 586.54

Molecular Weight (Monoisotopic): 586.2221

AlogP: -7.29

#Rotatable Bonds: 9

Polar Surface Area: 286.42

Molecular Species: NEUTRAL

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.42

CX Basic pKa:

CX LogP: -7.05

CX LogD: -7.05

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.12

Np Likeness Score: 1.59

References

1. Porciúncula-González C, Cagnoni AJ, Fontana C, Mariño KV, Saenz-Méndez P, Giacomini C, Irazoqui G..  (2021)  Structural insights in galectin-1-glycan recognition: Relevance of the glycosidic linkage and the N-acetylation pattern of sugar moieties.,  44  [PMID:34293617] [10.1016/j.bmc.2021.116309]

Source

Source(1):

• Scientific Literature