SID24788531

ID: ALA1518262

PubChem CID: 702220

Max Phase: Preclinical

Molecular Formula: C11H15NO3

Molecular Weight: 209.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cc(OC)cc(OC)c1

Standard InChI:  InChI=1S/C11H15NO3/c1-4-11(13)12-8-5-9(14-2)7-10(6-8)15-3/h5-7H,4H2,1-3H3,(H,12,13)

Standard InChI Key:  GYYNBZQAAHYZFW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.2199    1.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 13  1  0
  2  7  1  0
  2 14  1  0
  3 11  2  0
  4  5  1  0
  4 11  1  0
  5  8  2  0
  5  9  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
  7 10  2  0
 11 12  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1518262

   N-(3,5-dimethoxyphenyl)propanamide

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: 209.24

Molecular Weight (Monoisotopic): 209.1052

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

2. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays