(E)-N-(3,4-dimethoxyphenyl)-2-(4-(3-(4-ethoxyphenyl)acryloyl)phenoxy)acetamide

ID: ALA4290695

PubChem CID: 145989554

Max Phase: Preclinical

Molecular Formula: C27H27NO6

Molecular Weight: 461.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1

Standard InChI:  InChI=1S/C27H27NO6/c1-4-33-22-11-5-19(6-12-22)7-15-24(29)20-8-13-23(14-9-20)34-18-27(30)28-21-10-16-25(31-2)26(17-21)32-3/h5-17H,4,18H2,1-3H3,(H,28,30)/b15-7+

Standard InChI Key:  FBXIADDKORFFFG-VIZOYTHASA-N

Molfile:  

     RDKit          2D

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   21.1761  -24.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5423  -26.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2390  -25.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5355  -25.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6589  -25.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3679  -25.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6371  -23.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6356  -23.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0743  -25.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
  1 30  1  0
  2 31  1  0
 30 32  1  0
 31 33  1  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4290695

   ---

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: 461.51

Molecular Weight (Monoisotopic): 461.1838

AlogP: 5.02

#Rotatable Bonds: 11

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.90

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]

Source

Source(1):

• Scientific Literature