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ID: ALA5291047
Max Phase: Preclinical
Molecular Formula: C40H40O20
Molecular Weight: 840.74
Associated Items:
ID: ALA5291047
Max Phase: Preclinical
Molecular Formula: C40H40O20
Molecular Weight: 840.74
Associated Items:
Canonical SMILES: COCCOCOc1c(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/C40H40O20/c1-19(41)52-28-15-30(53-20(2)42)29-17-36(37(59-31(29)16-28)26-11-34(56-23(5)45)39(58-25(7)47)35(12-26)57-24(6)46)60-40(48)27-13-32(54-21(3)43)38(33(14-27)55-22(4)44)51-18-50-10-9-49-8/h11-16,36-37H,9-10,17-18H2,1-8H3/t36-,37-/m1/s1
Standard InChI Key: MGVMVJJGEAFVES-FZNHDDJXSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 840.74 | Molecular Weight (Monoisotopic): 840.2113 | AlogP: 4.06 | #Rotatable Bonds: 16 |
Polar Surface Area: 247.32 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
Aromatic Rings: 3 | Heavy Atoms: 60 | QED Weighted: 0.09 | Np Likeness Score: 0.69 |
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(1):