SID3711399

ID: ALA1604222

PubChem CID: 2360945

Max Phase: Preclinical

Molecular Formula: C16H19N3O4

Molecular Weight: 317.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C

Standard InChI:  InChI=1S/C16H19N3O4/c1-4-22-15(20)13-8-14(11(3)18-10(13)2)19-16(21)17-9-12-6-5-7-23-12/h5-8H,4,9H2,1-3H3,(H2,17,19,21)

Standard InChI Key:  INQUTDRWPPVMDR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.3102    1.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    2.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    0.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    2.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 20  1  0
  2 13  2  0
  3 17  1  0
  3 21  1  0
  4 14  2  0
  5 10  2  0
  5 11  1  0
  6  9  1  0
  6 14  1  0
  7 14  1  0
  7 18  1  0
  8 10  1  0
  8 12  2  0
  8 13  1  0
  9 11  2  0
  9 12  1  0
 10 15  1  0
 11 16  1  0
 17 18  1  0
 17 19  2  0
 19 22  1  0
 20 23  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604222

   Ethyl 5-(furan-2-ylmethylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate

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: 317.35

Molecular Weight (Monoisotopic): 317.1376

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 93.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: 4.28

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays