Decanoic acid {(1S,2R)-2-hydroxy-2-phenyl-1-[(2,3,4-trihydroxy-5-hydroxymethyl-cyclohexylamino)-methyl]-ethyl}-amide

ID: ALA56112

Chembl Id: CHEMBL56112

PubChem CID: 44299778

Max Phase: Preclinical

Molecular Formula: C26H44N2O6

Molecular Weight: 480.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)N[C@@H](CNC1CC(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1

Standard InChI:  InChI=1S/C26H44N2O6/c1-2-3-4-5-6-7-11-14-22(30)28-21(23(31)18-12-9-8-10-13-18)16-27-20-15-19(17-29)24(32)26(34)25(20)33/h8-10,12-13,19-21,23-27,29,31-34H,2-7,11,14-17H2,1H3,(H,28,30)/t19?,20?,21-,23+,24?,25?,26?/m0/s1

Standard InChI Key:  GAMMSBFIYZWADF-WRANOITESA-N

Associated Targets(Human)

UGCG Tclin Ceramide glucosyltransferase (308 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Gba1 Beta-glucocerebrosidase (36 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: 480.65Molecular Weight (Monoisotopic): 480.3199AlogP: 1.40#Rotatable Bonds: 15
Polar Surface Area: 142.28Molecular Species: NEUTRALHBA: 7HBD: 7
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.86CX Basic pKa: 7.81CX LogP: 1.34CX LogD: 0.78
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.19Np Likeness Score: 0.89

References

1. Ogawa S, Mito T, Taiji E, Jimbo M, Yamagishi K, Inokuchi J.  (1997)  Synthesis and biological evaluation of four stereoisomers of PDMP-analogue, N-(2-decylamino-3-hydroxy-3-phenylprop-1-yl)--valienamine, and related compounds,  (14): [10.1016/S0960-894X(97)00341-7]

Source