SID104224786

ID: ALA2141764

PubChem CID: 49852812

Max Phase: Preclinical

Molecular Formula: C19H21N5S2

Molecular Weight: 383.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3nc4ccccc4s3)CC2)c1

Standard InChI:  InChI=1S/C19H21N5S2/c1-13-11-14(2)20-17(12-13)22-18(25)23-7-9-24(10-8-23)19-21-15-5-3-4-6-16(15)26-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,22,25)

Standard InChI Key:  JRXBFELAQZGIEQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.2294   -0.0121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.3722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    1.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -0.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 13  2  0
  3  8  1  0
  3 11  1  0
  3 12  1  0
  4  8  2  0
  4 10  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 13  1  0
  6 18  1  0
  7 18  2  0
  7 22  1  0
  9 10  2  0
  9 16  1  0
 10 17  1  0
 11 15  1  0
 12 14  1  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 19 20  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 24  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2141764

   4-(1,3-benzothiazol-2-yl)-N-(4,6-dimethylpyridin-2-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: 383.55

Molecular Weight (Monoisotopic): 383.1238

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.49

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays