SID104224454

ID: ALA2134103

PubChem CID: 49853197

Max Phase: Preclinical

Molecular Formula: C18H19F3N4OS

Molecular Weight: 396.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1

Standard InChI:  InChI=1S/C18H19F3N4OS/c19-18(20,21)14-2-1-3-15(11-14)24-6-8-25(9-7-24)17(27)23-16-10-13(12-26)4-5-22-16/h1-5,10-11,26H,6-9,12H2,(H,22,23,27)

Standard InChI Key:  WDFBNARERGWSPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4284    1.0315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.6196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -1.4424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  5 27  1  0
  6 10  1  0
  6 15  1  0
  6 16  1  0
  7 14  1  0
  7 18  1  0
  7 19  1  0
  8 14  1  0
  8 21  1  0
  9 21  2  0
  9 26  1  0
 10 13  2  0
 10 17  1  0
 11 12  1  0
 11 13  1  0
 11 20  2  0
 15 18  1  0
 16 19  1  0
 17 22  2  0
 20 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 27  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2134103

   N-[4-(hydroxymethyl)pyridin-2-yl]-4-[3-(trifluoromethyl)phenyl]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: 396.44

Molecular Weight (Monoisotopic): 396.1232

AlogP: 3.11

#Rotatable Bonds: 3

Polar Surface Area: 51.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.02

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays