2-(2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yloxy)-N-(1-oxo-1,3-dihydroiso-benzofuran-5-yl)acetamide

ID: ALA4463976

Chembl Id: CHEMBL4463976

PubChem CID: 155530149

Max Phase: Preclinical

Molecular Formula: C26H19NO7

Molecular Weight: 457.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc1

Standard InChI:  InChI=1S/C26H19NO7/c1-31-18-9-6-15(7-10-18)24-25(23(29)20-4-2-3-5-21(20)34-24)32-14-22(28)27-17-8-11-19-16(12-17)13-33-26(19)30/h2-12H,13-14H2,1H3,(H,27,28)

Standard InChI Key:  JZCMKTNTDCJBSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463976

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.44

Molecular Weight (Monoisotopic): 457.1162

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 104.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.39

References

1. Silbermann K, Shah CP, Sahu NU, Juvale K, Stefan SM, Kharkar PS, Wiese M..  (2019)  Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2.,  164  [PMID:30594677] [10.1016/j.ejmech.2018.12.019]

2. Ghobadi E, Ghanbarimasir Z, Emami S..  (2021)  A review on the structures and biological activities of anti-Helicobacter pylori agents.,  223  [PMID:34218084] [10.1016/j.ejmech.2021.113669]

Source

Source(1):

• Scientific Literature