SID4263792

ID: ALA1604702

PubChem CID: 1006914

Max Phase: Preclinical

Molecular Formula: C17H17N5OS3

Molecular Weight: 403.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1SC

Standard InChI:  InChI=1S/C17H17N5OS3/c1-24-14-9-5-3-7-12(14)18-16(23)11-26-17-19-20-21-22(17)13-8-4-6-10-15(13)25-2/h3-10H,11H2,1-2H3,(H,18,23)

Standard InChI Key:  GLQNURAKZUUSGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.0371   -2.2910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -3.3181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.0535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -2.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -1.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2 12  1  0
  2 25  1  0
  3 19  1  0
  3 26  1  0
  4 18  2  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  6  8  2  0
  7  8  1  0
  7 11  2  0
  9 15  1  0
  9 18  1  0
 10 12  1  0
 10 13  2  0
 12 14  2  0
 13 17  1  0
 14 20  1  0
 15 19  1  0
 15 21  2  0
 16 18  1  0
 17 20  2  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604702

   N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide

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: 403.56

Molecular Weight (Monoisotopic): 403.0595

AlogP: 3.84

#Rotatable Bonds: 7

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays