ID: ALA326048

Max Phase: Preclinical

Molecular Formula: C15H28N2O10

Molecular Weight: 396.39

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC1OC(CO)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1NC(C)=O

Standard InChI:  InChI=1S/C15H28N2O10/c1-5(20)17-9-12(23)13(7(4-19)26-14(9)24-2)27-15-11(22)8(16)10(21)6(3-18)25-15/h6-15,18-19,21-23H,3-4,16H2,1-2H3,(H,17,20)

Standard InChI Key:  IGFUZMWSENIJDZ-UHFFFAOYSA-N

Associated Targets(non-human)

N-acetyllactosaminide alpha-1,3-galactosyltransferase 11 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-1,4-galactosyltransferase 1 61 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

Properties

Molecular Weight: 396.39Molecular Weight (Monoisotopic): 396.1744AlogP: -4.63#Rotatable Bonds: 6
Polar Surface Area: 193.19Molecular Species: BASEHBA: 11HBD: 7
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.14CX Basic pKa: 8.81CX LogP: -4.46CX LogD: -5.87
Aromatic Rings: 0Heavy Atoms: 27QED Weighted: 0.23Np Likeness Score: 1.48

References

1. Chung SJ, Takayama S, Wong CH..  (1998)  Acceptor substrate-based selective inhibition of galactosyltransferases.,  (23): [PMID:9873734] [10.1016/s0960-894x(98)00618-0]

Source