SID103905187

ID: ALA2004355

PubChem CID: 44611456

Max Phase: Preclinical

Molecular Formula: C16H17N5O4S

Molecular Weight: 375.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N

Standard InChI:  InChI=1S/C16H17N5O4S/c1-2-25-16-12(8-17)13(18)7-14(21-16)15(22)20-9-10-3-5-11(6-4-10)26(19,23)24/h3-7H,2,9H2,1H3,(H2,18,21)(H,20,22)(H2,19,23,24)

Standard InChI Key:  IYHNFVWLUSPIBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  1 17  1  0
  2 13  1  0
  2 25  1  0
  3 16  2  0
  6 12  1  0
  6 13  2  0
  7 16  1  0
  7 22  1  0
  8 14  1  0
 10 19  3  0
 11 13  1  0
 11 14  2  0
 11 19  1  0
 12 15  2  0
 12 16  1  0
 14 15  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 18 24  1  0
 20 23  1  0
 21 24  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004355

   4-amino-5-cyano-6-ethoxy-N-[(4-sulfamoylphenyl)methyl]pyridine-2-carboxamide

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: 375.41

Molecular Weight (Monoisotopic): 375.1001

AlogP: 0.51

#Rotatable Bonds: 6

Polar Surface Area: 161.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.22

CX Basic pKa: 1.49

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays