SID111978109

ID: ALA1711457

PubChem CID: 50909789

Max Phase: Preclinical

Molecular Formula: C18H17F3N2O3S2

Molecular Weight: 316.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=c1[nH]c2c(s1)[C@H](c1cccnc1)[C@H]1C3CC[C@@H](C3)[C@H]1S2

Standard InChI:  InChI=1S/C16H16N2OS2.C2HF3O2/c19-16-18-15-14(21-16)12(10-2-1-5-17-7-10)11-8-3-4-9(6-8)13(11)20-15;3-2(4,5)1(6)7/h1-2,5,7-9,11-13H,3-4,6H2,(H,18,19);(H,6,7)/t8?,9-,11+,12+,13+;/m0./s1

Standard InChI Key:  DXLWYIGPSNQTLH-BHAHVMKOSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.5979    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.1287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.5482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -1.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 14  1  0
  8 19  1  0
  9 18  1  0
  9 24  1  0
 10 24  2  0
 11 19  1  0
 11 24  1  0
 12 25  2  0
 12 28  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 29  1  1
 14 17  1  0
 14 30  1  1
 15 18  1  0
 15 22  1  1
 16 20  1  0
 16 21  1  0
 17 20  1  0
 17 23  1  0
 18 19  2  0
 21 23  1  0
 22 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 17 31  1  1
M  END

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: 316.45

Molecular Weight (Monoisotopic): 316.0704

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.08

CX Basic pKa: 4.87

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays