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SID22413509

ID: ALA1190164

Max Phase: Preclinical

Molecular Formula: C8H9N3O2

Molecular Weight: 179.18

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=N)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C8H9N3O2/c1-6(9)10-7-2-4-8(5-3-7)11(12)13/h2-5H,1H3,(H2,9,10)

Standard InChI Key:  FTMKJEGLDYVQPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 N   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
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3433    0.0000 N   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
   -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
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  5  2  0
  4  6  1  0
  4  7  2  0
  2  8  2  0
  2  9  1  0
  6 10  1  0
  8 11  1  0
 10 11  2  0
  9 12  2  0
 10 12  1  0
  4 13  1  0
M  CHG  2   1   1   3  -1
M  END

Alternative Forms

  1. Parent:

    ALA1190164

    ---

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: 179.18Molecular Weight (Monoisotopic): 179.0695AlogP: 2.00#Rotatable Bonds: 2
Polar Surface Area: 79.02Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.70CX LogP: 1.16CX LogD: -0.13
Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.32Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):