1-(2-aza-1-oxo-8-(sodium-(5-acetamido-3,5,9-trideoxy-9-(4-phenylbenzamido)-D-glycero-alpha-D-galacto-non-2-ulopyranosyloxyonate))-5-thia-octyl)-4-(2-aza-1-oxo-8-(sodium-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosyloxyonate))-5-thia-octylbenzene

ID: ALA5185214

Chembl Id: CHEMBL5185214

PubChem CID: 168279578

Max Phase: Preclinical

Molecular Formula: C53H69N5Na2O20S2

Molecular Weight: 1162.30

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C53H71N5O20S2.2Na/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59;;/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74);;/q;2*+1/p-2/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,52+,53+;;/m0../s1

Standard InChI Key:  AJAYZVKIUHTXOJ-BZUHYQSSSA-L

Associated Targets(Human)

CD22 Tclin CD22 (125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 1162.30Molecular Weight (Monoisotopic): 1161.4134AlogP: #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. Prescher H, Schweizer A, Frank M, Kuhfeldt E, Ring J, Nitschke L..  (2022)  Targeting Human CD22/Siglec-2 with Dimeric Sialosides as Novel Oligosaccharide Mimetics.,  65  (15.0): [PMID:35881556] [10.1021/acs.jmedchem.2c00765]

Source