(E)-3-(4-(((2,2-diphenylpropanamido)oxy)methyl)phenyl)-N-hydroxyacrylamide

ID: ALA4566807

PubChem CID: 155543511

Max Phase: Preclinical

Molecular Formula: C25H24N2O4

Molecular Weight: 416.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C(=O)NOCc1ccc(/C=C/C(=O)NO)cc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H24N2O4/c1-25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)24(29)27-31-18-20-14-12-19(13-15-20)16-17-23(28)26-30/h2-17,30H,18H2,1H3,(H,26,28)(H,27,29)/b17-16+

Standard InChI Key:  JCWRKWQMBRWFOM-WUKNDPDISA-N

Molfile:  

 
     RDKit          2D

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   20.5777   -3.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8703   -2.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8221   -1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5314   -1.9461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1622   -3.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4549   -2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4555   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3385   -1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6295   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6315   -2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3386   -3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394   -4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0384   -5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7464   -5.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4567   -5.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4542   -4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7388   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566807

   ---

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: 416.48

Molecular Weight (Monoisotopic): 416.1736

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.50

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.28

References

1. Pflieger M, Hamacher A, Öz T, Horstick-Muche N, Boesen B, Schrenk C, Kassack MU, Kurz T..  (2019)  Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.,  27  (19): [PMID:31431326] [10.1016/j.bmc.2019.07.052]

Source

Source(1):

• Scientific Literature