SID104224789

ID: ALA3392640

PubChem CID: 49853261

Max Phase: Preclinical

Molecular Formula: C19H23FN4O2S2

Molecular Weight: 422.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1

Standard InChI:  InChI=1S/C19H23FN4O2S2/c1-13-10-14(2)21-18(11-13)22-19(27)24-8-6-23(7-9-24)17-5-4-15(12-16(17)20)28(3,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,21,22,27)

Standard InChI Key:  QDOOTKYTNVPIRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.2248    1.5930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -3.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.1640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -2.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -4.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -5.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -4.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -5.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -6.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1 11  1  0
  1 23  1  0
  2 18  2  0
  3 12  1  0
  6 10  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 18  1  0
  8 21  1  0
  9 21  2  0
  9 24  1  0
 10 12  1  0
 10 14  2  0
 11 13  1  0
 11 15  2  0
 12 13  2  0
 14 15  1  0
 16 20  1  0
 17 19  1  0
 21 22  1  0
 22 25  2  0
 24 26  2  0
 24 27  1  0
 25 26  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392640

   N-(4,6-dimethylpyridin-2-yl)-4-(2-fluoro-4-methylsulfonylphenyl)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: 422.55

Molecular Weight (Monoisotopic): 422.1246

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays