5,7-dimethoxy-4-oxo-N-(4-(phenylsulfonyl)phenyl)-1,4-dihydroquinoline-2-carboxamide

ID: ALA4214363

PubChem CID: 145971795

Max Phase: Preclinical

Molecular Formula: C24H20N2O6S

Molecular Weight: 464.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccccc4)cc3)[nH]c2c1

Standard InChI:  InChI=1S/C24H20N2O6S/c1-31-16-12-19-23(22(13-16)32-2)21(27)14-20(26-19)24(28)25-15-8-10-18(11-9-15)33(29,30)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,25,28)(H,26,27)

Standard InChI Key:  POLQMXPADSZBNI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   43.8394  -12.1382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   44.2480  -12.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5828   -8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.9999   -9.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7084  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.1186   -7.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8326   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1254  -10.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5459  -10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.8371  -11.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1277  -10.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1380  -12.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4307  -12.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7264  -12.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7316  -13.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4471  -13.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1486  -13.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  5  2  0
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  8  7  2  0
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  9 10  1  0
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  6 16  1  0
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 12 19  1  0
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 22 23  2  0
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  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4214363

   ---

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: 464.50

Molecular Weight (Monoisotopic): 464.1042

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 114.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.88

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.75

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature