SID104224566

ID: ALA2137581

PubChem CID: 49852849

Max Phase: Preclinical

Molecular Formula: C18H19F3N4S

Molecular Weight: 380.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(NC(=S)N[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c1

Standard InChI:  InChI=1S/C18H19F3N4S/c1-12-5-7-22-16(9-12)24-17(26)23-14-6-8-25(11-14)15-4-2-3-13(10-15)18(19,20)21/h2-5,7,9-10,14H,6,8,11H2,1H3,(H2,22,23,24,26)/t14-/m0/s1

Standard InChI Key:  WAUNGLHJPGJLRU-AWEZNQCLSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  1  0  0  0  0  0999 V2000
   10.1247    1.7083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    3.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1110    3.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9784    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3900    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5363    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8153    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9479    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  5  9  1  0
  5 14  1  0
  5 15  1  0
 13  6  1  1
  6 20  1  0
  7 20  1  0
  7 21  1  0
  8 21  2  0
  8 25  1  0
  9 11  1  0
  9 16  2  0
 10 11  2  0
 10 12  1  0
 10 18  1  0
 13 14  1  0
 13 17  1  0
 15 17  1  0
 16 19  1  0
 18 19  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 26  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2137581

   1-(4-methylpyridin-2-yl)-3-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiourea

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: 380.44

Molecular Weight (Monoisotopic): 380.1283

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 40.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: 3.87

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -2.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays