(E)-5,7,3',4',5'-Pentarnethoxyflavan-7-oxy-N'-(4-methoxybenzylidene)acetohydrazide

ID: ALA5198786

Chembl Id: CHEMBL5198786

PubChem CID: 168289357

Max Phase: Preclinical

Molecular Formula: C29H32N2O8

Molecular Weight: 536.58

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)COc2cc(OC)c3c(c2)OC(c2cc(OC)c(OC)c(OC)c2)CC3)cc1

Standard InChI:  InChI=1S/C29H32N2O8/c1-33-20-8-6-18(7-9-20)16-30-31-28(32)17-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/b30-16+

Standard InChI Key:  FTEVHRGJDULEBP-OKCVXOCRSA-N

Alternative Forms

1. Parent:

   

   ALA5198786

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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

Calculated Properties

Molecular Weight: 536.58

Molecular Weight (Monoisotopic): 536.2159

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 106.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa: 1.48

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.13

References

1. Shi S, Zheng X, Suzuki R, Li Z, Shiota T, Wang J, Hirai-Yuki A, Liu Q, Muramatsu M, Song SJ..  (2022)  Novel flavonoid hybrids as potent antiviral agents against hepatitis A: Design, synthesis and biological evaluation.,  238  [PMID:35597006] [10.1016/j.ejmech.2022.114452]

Source

Source(1):

• Scientific Literature