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SID49676962

ID: ALA1300525

PubChem CID: 4568191

Max Phase: Preclinical

Molecular Formula: C15H17ClN2O6

Molecular Weight: 356.76

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1

Standard InChI:  InChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(16)3-4-13(12)18(21)22/h3-5,9-10H,6-8H2,1-2H3

Standard InChI Key:  JUGMRPAATCXWQP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.8565    2.8429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    2.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 12  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 12  2  0
  5 14  2  0
  6  9  1  0
  7  9  2  0
  8 14  1  0
  8 18  1  0
  8 19  1  0
  9 11  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 11 15  2  0
 13 16  1  0
 14 20  1  0
 15 17  1  0
 16 17  2  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
M  CHG  2   6  -1   9   1
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: 356.76Molecular Weight (Monoisotopic): 356.0775AlogP: 2.04#Rotatable Bonds: 4
Polar Surface Area: 98.98Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.25CX LogD: 2.25
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.46Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):