SID104224765

ID: ALA3392632

PubChem CID: 49852989

Max Phase: Preclinical

Molecular Formula: C17H23N7O2S2

Molecular Weight: 421.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1

Standard InChI:  InChI=1S/C17H23N7O2S2/c1-12-10-13(2)18-15(11-12)19-17(27)24-8-6-23(7-9-24)16-5-4-14(20-21-16)22-28(3,25)26/h4-5,10-11H,6-9H2,1-3H3,(H,20,22)(H,18,19,27)

Standard InChI Key:  CQCAKFYEQOBSFD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.2246    1.5931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    3.0319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    2.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    2.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263    1.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    2.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8879    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3000    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2995    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1 10  1  0
  1 26  1  0
  2 13  2  0
  5 12  1  0
  5 15  1  0
  5 16  1  0
  6 13  1  0
  6 17  1  0
  6 18  1  0
  7  8  1  0
  7 12  2  0
  8 14  2  0
  9 13  1  0
  9 20  1  0
 10 14  1  0
 11 20  2  0
 11 23  1  0
 12 19  1  0
 14 21  1  0
 15 18  1  0
 16 17  1  0
 19 21  2  0
 20 22  1  0
 22 24  2  0
 23 25  2  0
 23 27  1  0
 24 25  1  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392632

   N-(4,6-dimethylpyridin-2-yl)-4-[6-(methanesulfonamido)pyridazin-3-yl]piperazine-1-carbothioamide

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: 421.55

Molecular Weight (Monoisotopic): 421.1355

AlogP: 1.38

#Rotatable Bonds: 4

Polar Surface Area: 103.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.62

CX Basic pKa: 4.48

CX LogP: 1.34

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays