(E)-2-(4-(3-(4-methoxyphenyl)acryloyl)phenoxy)-N-(1-oxo-1,3-dihydroisobenzofuran-5-yl)acetamide

ID: ALA4287819

Chembl Id: CHEMBL4287819

PubChem CID: 145990077

Max Phase: Preclinical

Molecular Formula: C26H21NO6

Molecular Weight: 443.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1

Standard InChI:  InChI=1S/C26H21NO6/c1-31-21-8-2-17(3-9-21)4-13-24(28)18-5-10-22(11-6-18)32-16-25(29)27-20-7-12-23-19(14-20)15-33-26(23)30/h2-14H,15-16H2,1H3,(H,27,29)/b13-4+

Standard InChI Key:  ASZAWGVSVIPAKR-YIXHJXPBSA-N

Alternative Forms

1. Parent:

   

   ALA4287819

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.46

Molecular Weight (Monoisotopic): 443.1369

AlogP: 4.28

#Rotatable Bonds: 8

Polar Surface Area: 90.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.60

References

1. Shah CP, Kharkar PS..  (2018)  Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents.,  158  [PMID:30223117] [10.1016/j.ejmech.2018.09.016]

2. 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]

Source

Source(1):

• Scientific Literature