SID24783282

ID: ALA1302102

Cas Number: 862824-96-2

PubChem CID: 4319202

Max Phase: Preclinical

Molecular Formula: C20H21N5O4S

Molecular Weight: 427.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)C1

Standard InChI:  InChI=1S/C20H21N5O4S/c1-14-3-2-12-25(13-14)30(27,28)17-6-4-15(5-7-17)18(26)22-20-24-23-19(29-20)16-8-10-21-11-9-16/h4-11,14H,2-3,12-13H2,1H3,(H,22,24,26)

Standard InChI Key:  WNUYQICYSXCZNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.5795   -1.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -2.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    3.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    1.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    3.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    2.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    6.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    3.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 11  1  0
  4 16  1  0
  4 17  1  0
  5 15  2  0
  6 18  1  0
  6 21  1  0
  7 15  1  0
  7 16  1  0
  8  9  1  0
  8 17  2  0
  9 16  2  0
 10 28  2  0
 10 29  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 12 19  2  0
 12 20  1  0
 13 19  1  0
 14 20  2  0
 17 22  1  0
 18 23  1  0
 21 24  1  0
 22 26  2  0
 22 27  1  0
 23 25  1  0
 23 30  1  0
 24 25  1  0
 26 28  1  0
 27 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1302102

   4-((3-methylpiperidin-1-yl)sulfonyl)-N-(5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)benzamide

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: 427.49

Molecular Weight (Monoisotopic): 427.1314

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 118.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.31

CX Basic pKa: 2.46

CX LogP: 1.81

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays