SID4255281

ID: ALA1604422

PubChem CID: 699704

Max Phase: Preclinical

Molecular Formula: C11H15NO3

Molecular Weight: 209.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1ccc(OC)cc1OC

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

Standard InChI Key:  VOGDBGVMOLOYLY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.9907   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -2.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -3.0023    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  6  1  0
  5  9  2  0
  6  8  2  0
  7  8  1  0
  7 10  2  0
  9 10  1  0
 11 12  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604422

   N-(2,4-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: 12.82

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.40

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