SID143471982

ID: ALA3188964

PubChem CID: 60138097

Max Phase: Preclinical

Molecular Formula: C19H18F3N3O3S2

Molecular Weight: 343.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H17N3OS2.C2HF3O2/c1-10(21)18-16-15(11-7-8-20(2)9-14(11)23-16)17-19-12-5-3-4-6-13(12)22-17;3-2(4,5)1(6)7/h3-6H,7-9H2,1-2H3,(H,18,21);(H,6,7)

Standard InChI Key:  CRVFDTGFVDMVPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4609   -2.1664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4607   -3.3662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215   -3.9660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821   -2.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -2.9511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    1.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -3.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -4.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -5.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -5.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -6.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -6.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 C   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 17  1  0
  8 18  1  0
  9 16  1  0
  9 19  1  0
 10 26  2  0
 11 16  2  0
 11 20  1  0
 12 17  1  0
 12 26  1  0
 13 22  1  0
 13 23  1  0
 13 29  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  2  0
 15 21  1  0
 18 22  1  0
 19 20  1  0
 19 24  2  0
 20 25  2  0
 21 23  1  0
 24 27  1  0
 25 28  1  0
 26 30  1  0
 27 28  2  0
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: 343.48

Molecular Weight (Monoisotopic): 343.0813

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 7.07

CX LogP: 3.44

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays