ID: ALA3335534

Max Phase: Preclinical

Molecular Formula: C93H109N3O38

Molecular Weight: 1876.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)[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@@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OCCc1cn(CCCCCOC(=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)c3ccccc3)[C@H](O[C@H](Cc3ccccc3)C(=O)O)[C@H]2OC(=O)c2ccccc2)C(=O)OC(C)C)nn1

Standard InChI:  InChI=1S/C93H109N3O38/c1-49(2)119-88(115)76(133-92-78(129-84(111)57-36-22-11-23-37-57)72(123-60(80(105)106)44-53-28-14-7-15-29-53)70(62(47-97)125-92)127-82(109)55-32-18-9-19-33-55)74(131-90-68(103)66(101)64(99)51(5)121-90)86(113)117-42-27-13-26-41-96-46-59(94-95-96)40-43-118-87(114)75(132-91-69(104)67(102)65(100)52(6)122-91)77(89(116)120-50(3)4)134-93-79(130-85(112)58-38-24-12-25-39-58)73(124-61(81(107)108)45-54-30-16-8-17-31-54)71(63(48-98)126-93)128-83(110)56-34-20-10-21-35-56/h7-12,14-25,28-39,46,49-52,60-79,90-93,97-104H,13,26-27,40-45,47-48H2,1-6H3,(H,105,106)(H,107,108)/t51-,52-,60+,61-,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,90-,91+,92-,93+/m0/s1

Standard InChI Key:  OHTWADSLZOFJRO-JGOGBLJPSA-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: 1876.88

Molecular Weight (Monoisotopic): 1875.6689

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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