ID: ALA3335528

Max Phase: Preclinical

Molecular Formula: C41H46O19

Molecular Weight: 842.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C41H46O19/c1-21-27(43)28(44)29(45)40(54-21)59-32(38(50)52-2)33(39(51)53-3)60-41-34(58-37(49)24-17-11-6-12-18-24)31(55-25(35(46)47)19-22-13-7-4-8-14-22)30(26(20-42)56-41)57-36(48)23-15-9-5-10-16-23/h4-18,21,25-34,40-45H,19-20H2,1-3H3,(H,46,47)/t21-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34+,40-,41-/m0/s1

Standard InChI Key:  KGUJQZWYZPYYRZ-LWEWUKDVSA-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: 842.80

Molecular Weight (Monoisotopic): 842.2633

AlogP: 0.18

#Rotatable Bonds: 17

Polar Surface Area: 269.57

Molecular Species: ACID

HBA: 18

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: 3.31

CX LogD: -0.14

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: 1.02

References

1. Calosso M, Tambutet G, Charpentier D, St-Pierre G, Vaillancourt M, Bencheqroun M, Gratton JP, Prévost M, Guindon Y..  (2014)  Acyclic tethers mimicking subunits of polysaccharide ligands: selectin antagonists.,  5  (9): [PMID:25221666] [10.1021/ml500266x]

Source

Source(1):

• Scientific Literature