SID49821734

ID: ALA1500329

PubChem CID: 24818266

Max Phase: Preclinical

Molecular Formula: C18H26N4O5

Molecular Weight: 378.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C18H26N4O5/c23-18(19-4-1-5-20-6-10-26-11-7-20)15-2-3-16(17(14-15)22(24)25)21-8-12-27-13-9-21/h2-3,14H,1,4-13H2,(H,19,23)

Standard InChI Key:  OSFXUDRUKNNMEO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.2568    2.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    2.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    2.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    0.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  7  2  0
  3 19  1  0
  3 20  1  0
  4 16  2  0
  5 26  1  0
  5 27  1  0
  6 10  1  0
  6 17  1  0
  6 18  1  0
  7 11  1  0
  8 16  1  0
  8 21  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 11  1  0
 10 14  2  0
 11 13  2  0
 12 13  1  0
 12 15  2  0
 12 16  1  0
 14 15  1  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 24 26  1  0
 25 27  1  0
M  CHG  2   1  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1500329

   4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

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: 378.43

Molecular Weight (Monoisotopic): 378.1903

AlogP: 0.88

#Rotatable Bonds: 7

Polar Surface Area: 97.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.98

CX LogP: 0.74

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays