(E)-5,7,3',4',5'-Pentamethoxyflavan-7-oxy-N'-(1-(2-hydroxylphenyl)ethylidene)acetohydrazide

ID: ALA5186253

Chembl Id: CHEMBL5186253

PubChem CID: 168283471

Max Phase: Preclinical

Molecular Formula: C29H32N2O8

Molecular Weight: 536.58

Names and Identifiers

Canonical SMILES:  COc1cc(OCC(=O)N/N=C(\C)c2ccccc2O)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2

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

Standard InChI Key:  GBGOQGOTYGTZMF-OCSSWDANSA-N

Alternative Forms

1. Parent:

   

   ALA5186253

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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: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 117.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.70

CX Basic pKa: 0.65

CX LogP: 3.65

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: 0.04

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