Sialyl Lewis X analogue

ID: ALA3215346

Chembl Id: CHEMBL3215346

PubChem CID: 90664065

Max Phase: Preclinical

Molecular Formula: C43H76N2O28

Molecular Weight: 1069.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Associated Targets(non-human)

Sele Selectin E (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1069.07Molecular Weight (Monoisotopic): 1068.4585AlogP: #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.,  (19): [PMID:9873622] [10.1016/s0960-894x(98)00488-0]

Source