SID125001398

ID: ALA3188772

PubChem CID: 53338856

Max Phase: Preclinical

Molecular Formula: C19H18F3N3O3S2

Molecular Weight: 343.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCNC2.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H17N3OS2.C2HF3O2/c1-10(21)19-16-15(11-5-4-8-18-9-14(11)23-16)17-20-12-6-2-3-7-13(12)22-17;3-2(4,5)1(6)7/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21);(H,6,7)

Standard InChI Key:  WOIXORWSYBHURA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.1278    1.9932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    3.1930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.7928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    2.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    3.5509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -1.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    2.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    6.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    7.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9247    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.6052    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 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 23  2  0
 20 24  2  0
 21 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  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: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 54.02

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.58

CX Basic pKa: 8.91

CX LogP: 3.37

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays