ID: ALA5290835

Max Phase: Preclinical

Molecular Formula: C42H42O21

Molecular Weight: 882.78

Representations

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 882.78

Molecular Weight (Monoisotopic): 882.2219

AlogP: 5.35

#Rotatable Bonds: 13

Polar Surface Area: 264.39

Molecular Species: NEUTRAL

HBA: 21

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.12

Np 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

Source(1):

• Scientific Literature