SID14723890

ID: ALA1528578

PubChem CID: 2183977

Max Phase: Preclinical

Molecular Formula: C16H24N2O4

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NCCCN2CCOCC2)cc1OC

Standard InChI:  InChI=1S/C16H24N2O4/c1-20-14-5-4-13(12-15(14)21-2)16(19)17-6-3-7-18-8-10-22-11-9-18/h4-5,12H,3,6-11H2,1-2H3,(H,17,19)

Standard InChI Key:  KIPPFNAJTDGBTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.5545   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -0.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 19  1  0
  2  9  1  0
  2 22  1  0
  3 11  2  0
  4 20  1  0
  4 21  1  0
  5 11  1  0
  5 14  1  0
  6 15  1  0
  6 17  1  0
  6 18  1  0
  7 10  1  0
  7 11  1  0
  7 12  2  0
  8  9  1  0
  8 10  2  0
  9 13  2  0
 12 13  1  0
 14 16  1  0
 15 16  1  0
 17 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1528578

   3,4-Dimethoxy-N-(3-morpholin-4-yl-propyl)-benzamide

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: 308.38

Molecular Weight (Monoisotopic): 308.1736

AlogP: 1.16

#Rotatable Bonds: 7

Polar Surface Area: 60.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.99

CX LogP: 0.59

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays