SID14721811

ID: ALA1604783

PubChem CID: 1071779

Max Phase: Preclinical

Molecular Formula: C16H21N5OS

Molecular Weight: 331.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C)CC1

Standard InChI:  InChI=1S/C16H21N5OS/c1-12-5-9-21(10-6-12)14(22)11-23-16-19-18-15(20(16)2)13-3-7-17-8-4-13/h3-4,7-8,12H,5-6,9-11H2,1-2H3

Standard InChI Key:  SLQKRMBGRXQCEO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.8961   -0.7085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -0.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238    1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    3.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 14  1  0
  2 11  2  0
  3  8  1  0
  3  9  1  0
  3 15  1  0
  4  5  1  0
  4  8  2  0
  5  9  2  0
  6 11  1  0
  6 16  1  0
  6 17  1  0
  7 18  2  0
  7 19  1  0
  8 10  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 18  1  0
 13 19  2  0
 16 21  1  0
 17 22  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604783

   1-(4-Methyl-piperidin-1-yl)-2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone

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: 331.45

Molecular Weight (Monoisotopic): 331.1467

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 63.91

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.82

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -2.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays