4-methyl-N-(6,6,6-trifluoro-4-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)hexyl)benzenesulfonamide

ID: ALA5208267

PubChem CID: 168294678

Max Phase: Preclinical

Molecular Formula: C22H24F3N3O3S

Molecular Weight: 467.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCCC(CC(F)(F)F)c2nc3ccccc3n(C)c2=O)cc1

Standard InChI:  InChI=1S/C22H24F3N3O3S/c1-15-9-11-17(12-10-15)32(30,31)26-13-5-6-16(14-22(23,24)25)20-21(29)28(2)19-8-4-3-7-18(19)27-20/h3-4,7-12,16,26H,5-6,13-14H2,1-2H3

Standard InChI Key:  QVRFMKJGCIPARF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.5711   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2857   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -2.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7138   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.0305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7138    1.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.4449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.0966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.0966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 16 24  1  0
 25 22  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 22 29  1  0
 27 30  1  0
 21 31  2  0
 21 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208267

   ---

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: 467.51

Molecular Weight (Monoisotopic): 467.1490

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: 1.75

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.16

References

1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature