ID: ALA5274999

Max Phase: Preclinical

Molecular Formula: C51H51NO21

Molecular Weight: 1013.96

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(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c(OC(C)=O)c1)C2

Standard InChI:  InChI=1S/C51H51NO21/c1-25(53)64-35-21-38(65-26(2)54)36-23-44(46(71-39(36)22-35)33-17-42(68-29(5)57)48(70-31(7)59)43(18-33)69-30(6)58)72-49(61)34-19-40(66-27(3)55)47(41(20-34)67-28(4)56)63-24-45(60)52-37(50(62)73-51(8,9)10)16-32-14-12-11-13-15-32/h11-15,17-22,37,44,46H,16,23-24H2,1-10H3,(H,52,60)/t37-,44+,46+/m0/s1

Standard InChI Key:  RFWAHOFTHRNZPO-LHNWHIAQSA-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: 1013.96

Molecular Weight (Monoisotopic): 1013.2954

AlogP:

#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. 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