5-((2R,3R)-5,7-diacetoxy-3-((3,5-diacetoxy-4-(1-((isopropoxycarbonyl)oxy)ethoxy)benzoyl)oxy)chroman-2-yl)benzene-1,2,3-triyl triacetate

ID: ALA5281930

Chembl Id: CHEMBL5281930

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(OC(C)OC(=O)OC(C)C)c(OC(C)=O)c1)C2

Standard InChI:  InChI=1S/C42H42O21/c1-18(2)52-42(51)61-26(10)60-40-35(57-23(7)47)13-28(14-36(40)58-24(8)48)41(50)63-37-17-30-31(54-20(4)44)15-29(53-19(3)43)16-32(30)62-38(37)27-11-33(55-21(5)45)39(59-25(9)49)34(12-27)56-22(6)46/h11-16,18,26,37-38H,17H2,1-10H3/t26?,37-,38-/m1/s1

Standard InChI Key:  LPOAHVXFBZTELC-DMMKVTOSSA-N

Alternative Forms

  1. Parent:

    ALA5281930

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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: 14
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: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 63QED Weighted: 0.11Np Likeness Score: 0.74

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