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

SID26728339

ID: ALA1340683

PubChem CID: 2818784

Max Phase: Preclinical

Molecular Formula: C12H11ClN4O3

Molecular Weight: 294.70

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl

Standard InChI:  InChI=1S/C12H11ClN4O3/c1-7-10(13)11(16(2)15-7)14-12(18)8-3-5-9(6-4-8)17(19)20/h3-6H,1-2H3,(H,14,18)

Standard InChI Key:  WRVGNXJTZAJSTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.1449   -3.2065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 12  2  0
  3  8  1  0
  4  8  2  0
  5  7  1  0
  5  9  1  0
  5 19  1  0
  6  9  1  0
  6 12  1  0
  7 11  2  0
  8 14  1  0
  9 10  2  0
 10 11  1  0
 11 20  1  0
 12 13  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 17  1  0
 16 18  2  0
M  CHG  2   3  -1   8   1
M  END

Associated Targets(Human)

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 294.70Molecular Weight (Monoisotopic): 294.0520AlogP: 2.54#Rotatable Bonds: 3
Polar Surface Area: 90.06Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.44CX Basic pKa: 2.13CX LogP: 2.26CX LogD: 2.26
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.70Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

Source

Source(1):