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SID864110

ID: ALA1309226

Cas Number: 849914-20-1

PubChem CID: 665360

Max Phase: Preclinical

Molecular Formula: C14H8ClN5S

Molecular Weight: 313.77

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1

Standard InChI:  InChI=1S/C14H8ClN5S/c15-10-6-4-9(5-7-10)12-17-18-14-20(12)19-13(21-14)11-3-1-2-8-16-11/h1-8H

Standard InChI Key:  BWFZYXALXWWANZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.6112   -2.3504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    2.1229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    1.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  8  1  0
  2 10  1  0
  3  4  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7 12  1  0
  7 19  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 15 20  1  0
 16 18  2  0
 17 18  1  0
 19 21  1  0
 20 21  2  0
M  END

Associated Targets(Human)

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 313.77Molecular Weight (Monoisotopic): 313.0189AlogP: 3.57#Rotatable Bonds: 2
Polar Surface Area: 55.97Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.09CX LogP: 3.64CX LogD: 3.64
Aromatic Rings: 4Heavy Atoms: 21QED Weighted: 0.57Np Likeness Score: -2.66

References

1. PubChem BioAssay data set, 

Source

Source(1):