5-((2R,3R)-5,7-diacetoxy-3-((3,5-diacetoxy-4-(((tert-butoxycarbonyl)oxy)methoxy)benzoyl)oxy)chroman-2-yl)benzene-1,2,3-triyl triacetate

ID: ALA5290835

Chembl Id: CHEMBL5290835

Max Phase: Preclinical

Molecular Formula: C42H42O21

Molecular Weight: 882.78

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OCOC(=O)OC(C)(C)C)c(OC(C)=O)c1)C2

Standard InChI:  InChI=1S/C42H42O21/c1-19(43)54-28-15-30(55-20(2)44)29-17-36(37(61-31(29)16-28)26-11-34(58-23(5)47)39(60-25(7)49)35(12-26)59-24(6)48)62-40(50)27-13-32(56-21(3)45)38(33(14-27)57-22(4)46)52-18-53-41(51)63-42(8,9)10/h11-16,36-37H,17-18H2,1-10H3/t36-,37-/m1/s1

Standard InChI Key:  PTDYJYGKYQRGIM-FZNHDDJXSA-N

Alternative Forms

  1. Parent:

    ALA5290835

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Associated Targets(Human)

STING1 Tchem Stimulator of interferon genes protein (1885 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THP-1 (11052 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 882.78Molecular Weight (Monoisotopic): 882.2219AlogP: 5.35#Rotatable Bonds: 13
Polar Surface Area: 264.39Molecular Species: NEUTRALHBA: 21HBD:
#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): #RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 3Heavy Atoms: 63QED Weighted: 0.12Np Likeness Score: 0.70

References

1. Lee H, Jeong JH, Lee T, Chong Y, Choo H, Lee S..  (2023)  Identification of (-)-Epigallocateshin gallate derivatives promoting innate immune activation via 2',3'-cyclic GMP-AMP-stimulator of interferon genes pathway.,  90  [PMID:37182610] [10.1016/j.bmcl.2023.129325]

Source