SID104224216

ID: ALA2134141

PubChem CID: 49852847

Max Phase: Preclinical

Molecular Formula: C17H19N5O2S

Molecular Weight: 357.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(NC(=S)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1

Standard InChI:  InChI=1S/C17H19N5O2S/c1-13-5-6-18-16(11-13)19-17(25)21-9-7-20(8-10-21)14-3-2-4-15(12-14)22(23)24/h2-6,11-12H,7-10H2,1H3,(H,18,19,25)

Standard InChI Key:  IHQUWPFDXNOAOZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.8485    1.4328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -1.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    0.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2  7  1  0
  3  7  2  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5 10  1  0
  5 15  1  0
  5 16  1  0
  6 10  1  0
  6 18  1  0
  7 14  1  0
  8 18  2  0
  8 23  1  0
  9 13  1  0
  9 17  2  0
 11 16  1  0
 12 15  1  0
 13 14  2  0
 14 19  1  0
 17 20  1  0
 18 21  1  0
 19 20  2  0
 21 22  2  0
 22 24  1  0
 22 25  1  0
 23 24  2  0
M  CHG  2   2  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA2134141

   N-(4-methylpyridin-2-yl)-4-(3-nitrophenyl)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: 357.44

Molecular Weight (Monoisotopic): 357.1259

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 74.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays