3-(1-(6-(4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl)hexyl)-2-oxo-1,2-dihydropyridin-3-yl)-N-hydroxyacrylamide

ID: ALA5287395

Max Phase: Preclinical

Molecular Formula: C23H24N6O3

Molecular Weight: 432.48

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-c2cn(CCCCCCn3cccc(/C=C/C(=O)NO)c3=O)nn2)c1

Standard InChI:  InChI=1S/C23H24N6O3/c24-16-18-7-5-8-20(15-18)21-17-29(27-25-21)14-4-2-1-3-12-28-13-6-9-19(23(28)31)10-11-22(30)26-32/h5-11,13,15,17,32H,1-4,12,14H2,(H,26,30)/b11-10+

Standard InChI Key:  KPORKSKGJAFCSV-ZHACJKMWSA-N

Molfile:  

 
     RDKit          2D

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   -5.0921    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5911    1.1412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  2  0
 21 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287395

   ---

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: 432.48

Molecular Weight (Monoisotopic): 432.1910

AlogP: 2.76

#Rotatable Bonds: 10

Polar Surface Area: 125.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -1.45

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature