SID24837012

ID: ALA3196993

PubChem CID: 135520027

Max Phase: Preclinical

Molecular Formula: C16H18N4O5S

Molecular Weight: 378.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O

Standard InChI:  InChI=1S/C16H18N4O5S/c21-12-2-1-10(14(23)15(12)24)8-17-19-13(22)7-11-9-26-16(18-11)20-3-5-25-6-4-20/h1-2,8-9,21,23-24H,3-7H2,(H,19,22)/b17-8+

Standard InChI Key:  JCHNLKWQETXWGW-CAOOACKPSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.9293    9.8007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   13.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   11.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    8.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    9.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   12.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   10.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   13.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2 13  1  0
  3 15  1  0
  4 25  1  0
  4 26  1  0
  5 17  1  0
  6 23  2  0
  7 11  1  0
  7 20  1  0
  7 21  1  0
  8 11  2  0
  8 12  1  0
  9 10  1  0
  9 23  1  0
 10 24  2  0
 12 16  2  0
 12 18  1  0
 13 14  1  0
 13 15  2  0
 14 19  2  0
 14 24  1  0
 15 17  1  0
 17 22  2  0
 18 23  1  0
 19 22  1  0
 20 25  1  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3196993

   ---

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: 378.41

Molecular Weight (Monoisotopic): 378.0998

AlogP: 0.79

#Rotatable Bonds: 5

Polar Surface Area: 127.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.54

CX Basic pKa: 2.57

CX LogP: 1.65

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays