2-(3'-Hydroxy-biphenyl-3-ylmethoxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

ID: ALA2303772

Chembl Id: CHEMBL2303772

PubChem CID: 71720252

Max Phase: Preclinical

Molecular Formula: C19H22O7

Molecular Weight: 362.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@H](OCc2cccc(-c3cccc(O)c3)c2)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H22O7/c20-9-15-16(22)17(23)18(24)19(26-15)25-10-11-3-1-4-12(7-11)13-5-2-6-14(21)8-13/h1-8,15-24H,9-10H2/t15-,16-,17-,18+,19+/m1/s1

Standard InChI Key:  FVAAMYGOZICVQT-QQXKLLMISA-N

Associated Targets(Human)

HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sele Selectin E (24 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: 362.38Molecular Weight (Monoisotopic): 362.1366AlogP: 0.38#Rotatable Bonds: 5
Polar Surface Area: 119.61Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 9.83CX Basic pKa: CX LogP: 0.78CX LogD: 0.78
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: 1.37

References

1. Dupre B, Bui H, Scott IL, Market RV, Keller KM, Beck PJ, Kogan TP.  (1996)  Glycomimetic selectin inhibitors: (-D-mannopyranosyloxy)methylbiphenyls,  (5): [10.1016/0960-894X(96)00071-6]

Source