SID848930

ID: ALA1604904

PubChem CID: 651392

Max Phase: Preclinical

Molecular Formula: C15H13N5OS

Molecular Weight: 311.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(N(C)C(=O)c3ccccn3)s2)cn1

Standard InChI:  InChI=1S/C15H13N5OS/c1-10-6-7-11(9-17-10)13-18-19-15(22-13)20(2)14(21)12-5-3-4-8-16-12/h3-9H,1-2H3

Standard InChI Key:  KSUYNSQAZYTBAN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6783   -0.8373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -1.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -3.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -5.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 11  2  0
  3  8  1  0
  3 11  1  0
  3 15  1  0
  4  5  1  0
  4  8  2  0
  5  9  2  0
  6 12  1  0
  6 19  2  0
  7 13  2  0
  7 17  1  0
  9 10  1  0
 10 13  1  0
 10 14  2  0
 11 12  1  0
 12 16  2  0
 14 18  1  0
 16 20  1  0
 17 18  2  0
 17 22  1  0
 19 21  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604904

   N-methyl-N-[5-(6-methylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]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: 311.37

Molecular Weight (Monoisotopic): 311.0841

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 71.87

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.61

CX LogP: 1.50

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays