3-[2-(2-Methylcyclohexylidene)hydrazinyl]quinoxalin-2(1H)-one

ID: ALA601835

PubChem CID: 46229555

Max Phase: Preclinical

Molecular Formula: C15H18N4O

Molecular Weight: 270.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCC/C1=N\Nc1nc2ccccc2[nH]c1=O

Standard InChI:  InChI=1S/C15H18N4O/c1-10-6-2-3-7-11(10)18-19-14-15(20)17-13-9-5-4-8-12(13)16-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,19)(H,17,20)/b18-11+

Standard InChI Key:  RWGMQGUBIWNAPM-WOJGMQOQSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.3349  -25.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337  -26.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481  -26.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463  -24.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614  -25.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602  -26.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767  -26.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990  -26.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002  -25.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791  -24.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152  -24.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119  -26.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272  -26.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401  -26.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333  -27.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421  -27.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599  -27.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642  -26.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508  -26.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533  -25.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  8 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
 14 15  1  0
  1  2  2  0
  5  4  2  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA601835

   3-[(2E)-2-(2-methylcyclohexylidene)hydrazinyl]-1H-quinoxalin-2-one

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: 270.34

Molecular Weight (Monoisotopic): 270.1481

AlogP: 2.90

#Rotatable Bonds: 2

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: 2.29

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -0.84

References

1. Ajani OO, Obafemi CA, Nwinyi OC, Akinpelu DA..  (2010)  Microwave assisted synthesis and antimicrobial activity of 2-quinoxalinone-3-hydrazone derivatives.,  18  (1): [PMID:19948407] [10.1016/j.bmc.2009.10.064]

Source

Source(1):

• Scientific Literature