ID: ALA3215511

Max Phase: Preclinical

Molecular Formula: C32H54N2O22

Molecular Weight: 818.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CO)O[C@@](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](C[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@H](O)O[C@H]3CO)O[C@@H](CO)[C@@H]2O)(C(=O)O)C[C@H]1O

Standard InChI:  InChI=1S/C32H54N2O22/c1-9-20(42)24(46)22(44)15(51-9)4-12-18(33-10(2)38)29(48)52-17(8-37)26(12)54-30-25(47)28(23(45)16(7-36)53-30)56-32(31(49)50)5-13(40)19(34-11(3)39)27(55-32)21(43)14(41)6-35/h9,12-30,35-37,40-48H,4-8H2,1-3H3,(H,33,38)(H,34,39)(H,49,50)/t9-,12+,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27+,28-,29+,30-,32-/m0/s1

Standard InChI Key:  HMOJQLBCXDTQEY-VWJUWWAWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 818.78

Molecular Weight (Monoisotopic): 818.3168

AlogP: -8.56

#Rotatable Bonds: 14

Polar Surface Area: 393.64

Molecular Species: ACID

HBA: 21

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.87

CX Basic pKa:

CX LogP: -8.16

CX LogD: -11.65

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 1.65

References

1. Fazli A, Bradley SJ, Kiefel MJ, Jolly C, Holmes IH, von Itzstein M..  (2001)  Synthesis and biological evaluation of sialylmimetics as rotavirus inhibitors.,  44  (20): [PMID:11563928] [10.1021/jm0100887]

Source

Source(1):

• Scientific Literature