(E)-5,7,3',4',5'-Pentamethoxyflavan-7-oxy-N'-(4-methylbenzylidene)acetohydrazide

ID: ALA5181438

Chembl Id: CHEMBL5181438

PubChem CID: 168272361

Max Phase: Preclinical

Molecular Formula: C29H32N2O7

Molecular Weight: 520.58

Names and Identifiers

Canonical SMILES:  COc1cc(OCC(=O)N/N=C/c2ccc(C)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2

Standard InChI:  InChI=1S/C29H32N2O7/c1-18-6-8-19(9-7-18)16-30-31-28(32)17-37-21-14-24(33-2)22-10-11-23(38-25(22)15-21)20-12-26(34-3)29(36-5)27(13-20)35-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/b30-16+

Standard InChI Key:  JRIPPJPEHMXCAS-OKCVXOCRSA-N

Alternative Forms

1. Parent:

   

   ALA5181438

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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: 520.58

Molecular Weight (Monoisotopic): 520.2210

AlogP: 4.62

#Rotatable Bonds: 10

Polar Surface Area: 96.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa: 1.63

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.20

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