SID24413330

ID: ALA1436588

PubChem CID: 16033441

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)c1

Standard InChI:  InChI=1S/C22H22N4O2/c1-15(27)16-8-7-9-17(14-16)23-22(28)20-21(26-12-5-2-6-13-26)25-19-11-4-3-10-18(19)24-20/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,23,28)

Standard InChI Key:  UCBYYTXGZUEGBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.3593    1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    2.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    2.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 27  2  0
  3  7  2  0
  3 10  1  0
  4  8  2  0
  4  9  1  0
  5  7  1  0
  5 15  1  0
  5 16  1  0
  6 11  1  0
  6 14  1  0
  7  8  1  0
  8 11  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
 12 17  2  0
 13 18  2  0
 14 19  2  0
 14 21  1  0
 15 22  1  0
 16 23  1  0
 17 18  1  0
 19 20  1  0
 20 25  2  0
 20 27  1  0
 21 26  2  0
 22 24  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1436588

   N-(3-Acetylphenyl)-3-(piperidin-1-YL)quinoxaline-2-carboxamide

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: 374.44

Molecular Weight (Monoisotopic): 374.1743

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: 1.55

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays