SID17416224

ID: ALA1604520

PubChem CID: 2223132

Max Phase: Preclinical

Molecular Formula: C14H13N5OS3

Molecular Weight: 363.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1

Standard InChI:  InChI=1S/C14H13N5OS3/c1-2-7-21-14-19-18-13(23-14)17-11(20)8-22-12-15-9-5-3-4-6-10(9)16-12/h2-6H,1,7-8H2,(H,15,16)(H,17,18,20)

Standard InChI Key:  YMJLUUJRVZAKHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.4296   -0.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.1041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    0.0872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    0.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -1.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -0.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 14  1  0
  2 12  1  0
  2 18  1  0
  3 14  1  0
  3 21  1  0
  4 17  2  0
  5 10  1  0
  5 12  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 17  1  0
  8  9  1  0
  8 13  2  0
  9 14  2  0
 10 11  1  0
 10 15  2  0
 11 16  2  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 19 20  2  0
 21 22  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604520

   N-[5-(allylthio)-1,3,4-thiadiazol-2-yl]-2-(1H-benzimidazol-2-ylthio)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: 363.49

Molecular Weight (Monoisotopic): 363.0282

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.84

CX Basic pKa: 4.19

CX LogP: 3.57

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: -2.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays