Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

SID17409595

ID: ALA1486279

Cas Number: 321431-08-7

PubChem CID: 3330269

Max Phase: Preclinical

Molecular Formula: C16H12FN5O3

Molecular Weight: 341.30

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(C(=O)Nc2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H12FN5O3/c1-10-18-15(16(23)19-12-4-2-11(17)3-5-12)20-21(10)13-6-8-14(9-7-13)22(24)25/h2-9H,1H3,(H,19,23)

Standard InChI Key:  ABBRVBYBGWAVHX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4068   -6.4319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -2.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    2.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -1.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -1.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -2.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -3.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    2.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -5.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 13  2  0
  3  9  1  0
  4  9  2  0
  5  6  1  0
  5 11  1  0
  5 12  1  0
  6 10  2  0
  7 10  1  0
  7 11  2  0
  8 13  1  0
  8 19  1  0
  9 16  1  0
 10 13  1  0
 11 20  1  0
 12 14  2  0
 12 15  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 18  1  0
 19 21  2  0
 19 22  1  0
 21 24  1  0
 22 25  2  0
 23 24  2  0
 23 25  1  0
M  CHG  2   3  -1   9   1
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 341.30Molecular Weight (Monoisotopic): 341.0924AlogP: 2.88#Rotatable Bonds: 4
Polar Surface Area: 102.95Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.65CX Basic pKa: CX LogP: 3.39CX LogD: 3.39
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.58Np Likeness Score: -2.50

References

1. PubChem BioAssay data set, 

Source

Source(1):