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

ID: ALA5181388

Chembl Id: CHEMBL5181388

PubChem CID: 168274775

Max Phase: Preclinical

Molecular Formula: C28H29ClN2O8

Molecular Weight: 557.00

Names and Identifiers

Canonical SMILES:  COc1cc(OCC(=O)N/N=C/c2ccc(Cl)c(O)c2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2

Standard InChI:  InChI=1S/C28H29ClN2O8/c1-34-23-12-18(38-15-27(33)31-30-14-16-5-7-20(29)21(32)9-16)13-24-19(23)6-8-22(39-24)17-10-25(35-2)28(37-4)26(11-17)36-3/h5,7,9-14,22,32H,6,8,15H2,1-4H3,(H,31,33)/b30-14+

Standard InChI Key:  OMHOWYNMQDZBPL-AMVVHIIESA-N

Alternative Forms

1. Parent:

   

   ALA5181388

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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: 557.00

Molecular Weight (Monoisotopic): 556.1612

AlogP: 4.68

#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: 7.63

CX Basic pKa: 0.89

CX LogP: 4.41

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -0.11

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