ID: ALA3215346

Max Phase: Preclinical

Molecular Formula: C43H76N2O28

Molecular Weight: 1069.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCCOCCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O

Standard InChI:  InChI=1S/C43H76N2O28/c1-5-61-6-7-62-8-9-63-10-11-64-12-13-65-14-15-66-39-28(45-22(4)50)37(71-40-33(57)32(56)29(53)20(2)67-40)35(26(19-48)69-39)70-41-34(58)38(31(55)25(18-47)68-41)73-43(42(59)60)16-23(51)27(44-21(3)49)36(72-43)30(54)24(52)17-46/h20,23-41,46-48,51-58H,5-19H2,1-4H3,(H,44,49)(H,45,50)(H,59,60)/t20-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40-,41-,43-/m0/s1

Standard InChI Key:  YECBVAFOBYDCKU-XIKCRXGISA-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: 1069.07

Molecular Weight (Monoisotopic): 1068.4585

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. Sakagami M, Horie K, Nakamoto K, Kawaguchi T, Hamana H..  (1998)  Sialyl Lewis X-polysaccharide conjugates: targeting inflammatory lesions.,  8  (19): [PMID:9873622] [10.1016/s0960-894x(98)00488-0]

Source

Source(1):

• Scientific Literature