ID: ALA5275460

Max Phase: Preclinical

Molecular Formula: C42H41NO21

Molecular Weight: 895.78

Representations

Canonical SMILES:  COC(=O)[C@H](C)NC(=O)COc1c(OC(C)=O)cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O

Standard InChI:  InChI=1S/C42H41NO21/c1-18(41(52)54-9)43-37(51)17-55-39-32(58-21(4)46)12-27(13-33(39)59-22(5)47)42(53)64-36-16-29-30(57-20(3)45)14-28(56-19(2)44)15-31(29)63-38(36)26-10-34(60-23(6)48)40(62-25(8)50)35(11-26)61-24(7)49/h10-15,18,36,38H,16-17H2,1-9H3,(H,43,51)/t18-,36+,38+/m0/s1

Standard InChI Key:  LWUZXTFPYHTLNV-DYLFEXJZSA-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: 895.78

Molecular Weight (Monoisotopic): 895.2171

AlogP: 3.12

#Rotatable Bonds: 15

Polar Surface Area: 284.26

Molecular Species: NEUTRAL

HBA: 21

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.13

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.17

Np Likeness Score: 0.51

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