ID: ALA5281930

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(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

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: 14

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: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.11

Np 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

Source(1):

• Scientific Literature