ID: ALA554802

Max Phase: Preclinical

Molecular Formula: C56H109NO14

Molecular Weight: 1020.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C56H109NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(61)57-43(48(62)44(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-68-56-54(52(66)50(64)46(41-59)70-56)71-55-53(67)51(65)49(63)45(40-58)69-55/h43-46,48-56,58-60,62-67H,3-42H2,1-2H3,(H,57,61)/t43-,44+,45+,46+,48-,49-,50-,51-,52-,53+,54+,55+,56-/m0/s1

Standard InChI Key:  QGNQKNUFWVVKJF-ZRFVMKQHSA-N

Associated Targets(non-human)

RAW 181 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: 1020.48Molecular Weight (Monoisotopic): 1019.7848AlogP: #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. Veerapen N, Brigl M, Garg S, Cerundolo V, Cox LR, Brenner MB, Besra GS..  (2009)  Synthesis and biological activity of alpha-galactosyl ceramide KRN7000 and galactosyl (alpha1-->2) galactosyl ceramide.,  19  (15): [PMID:19502056] [10.1016/j.bmcl.2009.05.095]

Source