ID: ALA3215473

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)C[C@@](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O[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/c1-9-19(42)22(45)23(46)29(51-9)55-26-18(34-11(3)39)28(48)52-16(8-37)25(26)54-30-24(47)27(21(44)15(7-36)53-30)56-32(31(49)50)4-12(20(43)14(41)6-35)17(13(40)5-32)33-10(2)38/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:  DIACHMFFHKKXHX-ZLRUHKEQSA-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: 3.37

CX Basic pKa:

CX LogP: -8.68

CX LogD: -12.09

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 1.58

References

1. Girard C, Dourlat J, Savarin A, Surcin C, Leue S, Escriou V, Largeau C, Herscovici J, Scherman D..  (2005)  Sialyl Lewis(x) analogs based on a quinic acid scaffold as the fucose mimic.,  15  (13): [PMID:15936191] [10.1016/j.bmcl.2005.05.004]

Source

Source(1):

• Scientific Literature