SID4255756

ID: ALA1604796

PubChem CID: 2191518

Max Phase: Preclinical

Molecular Formula: C13H19NO4

Molecular Weight: 253.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(N)=O)cc(OCC)c1OCC

Standard InChI:  InChI=1S/C13H19NO4/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H2,14,15)

Standard InChI Key:  AIQNHPWJWHVNQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.1512    0.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    2.4163    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  8  1  0
  3 15  1  0
  4 12  2  0
  5 12  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8 11  2  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604796

   3,4,5-Triethoxybenzamide

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: 253.30

Molecular Weight (Monoisotopic): 253.1314

AlogP: 1.98

#Rotatable Bonds: 7

Polar Surface Area: 70.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.89

CX Basic pKa: ┄

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -0.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays