N-(3-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}propyl)-2-{[(3-{4-[3-(2-{[(3-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}propyl)carbamoyl]methoxy}acetamido)prop-1-yn-1-yl]phenyl}prop-2-yn-1-yl)carbamoyl]methoxy}acetamide

ID: ALA222926

Chembl Id: CHEMBL222926

PubChem CID: 11170773

Max Phase: Preclinical

Molecular Formula: C50H74N4O28

Molecular Weight: 1179.14

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(COCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NCC#Cc1ccc(C#CCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C50H74N4O28/c55-17-27-35(63)37(65)41(69)49(77-27)81-45-29(19-57)79-47(43(71)39(45)67)75-15-3-13-53-33(61)23-73-21-31(59)51-11-1-5-25-7-9-26(10-8-25)6-2-12-52-32(60)22-74-24-34(62)54-14-4-16-76-48-44(72)40(68)46(30(20-58)80-48)82-50-42(70)38(66)36(64)28(18-56)78-50/h7-10,27-30,35-50,55-58,63-72H,3-4,11-24H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t27-,28-,29-,30-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1

Standard InChI Key:  DVWLTIRZTJATDZ-OAVFNDNDSA-N

Associated Targets(non-human)

Streptococcus suis (158 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: 1179.14Molecular Weight (Monoisotopic): 1178.4490AlogP: #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. Joosten JA, Loimaranta V, Appeldoorn CC, Haataja S, El Maate FA, Liskamp RM, Finne J, Pieters RJ..  (2004)  Inhibition of Streptococcus suis adhesion by dendritic galabiose compounds at low nanomolar concentration.,  47  (26): [PMID:15588085] [10.1021/jm049476+]

Source