5-Methoxy-2-piperazin-1-yl-quinoxaline: HCl

ID: ALA1743925

PubChem CID: 12686432

Max Phase: Preclinical

Molecular Formula: C13H17ClN4O

Molecular Weight: 244.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2nc(N3CCNCC3)cnc12.Cl

Standard InChI:  InChI=1S/C13H16N4O.ClH/c1-18-11-4-2-3-10-13(11)15-9-12(16-10)17-7-5-14-6-8-17;/h2-4,9,14H,5-8H2,1H3;1H

Standard InChI Key:  BMOLONJZIKXASD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9018   -5.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -4.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -5.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -4.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -6.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -3.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -5.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -7.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -5.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -7.8080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  4  1  0
  4  6  1  0
  5  2  1  0
  6  1  1  0
  7  2  1  0
  8 15  1  0
  9  4  2  0
 10  9  1  0
 11  5  1  0
 12  5  1  0
 13  6  2  0
 14 13  1  0
 15 12  1  0
 16 11  1  0
 17 14  2  0
 18 10  1  0
  3  7  2  0
 17  9  1  0
 16  8  1  0
M  END

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: 244.30

Molecular Weight (Monoisotopic): 244.1324

AlogP: 1.05

#Rotatable Bonds: 2

Polar Surface Area: 50.28

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.74

CX LogP: 1.31

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.16

References

1. Lumma WC, Hartman RD, Saari WS, Engelhardt EL, Lotti VJ, Stone CA..  (1981)  Piperazinylquinoxalines with central serotoninmimetic activity.,  24  (1): [PMID:6451700] [10.1021/jm00133a019]

Source

Source(1):

• Scientific Literature