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SID26725084

ID: ALA448328

Cas Number: 64363-86-6

PubChem CID: 3861164

Max Phase: Preclinical

Molecular Formula: C14H18N2O2

Molecular Weight: 246.31

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]

Standard InChI:  InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3

Standard InChI Key:  AOHCBEAZXHZMOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.5954  -13.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941  -14.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060  -14.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040  -13.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210  -13.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262  -14.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131  -14.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943  -13.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048  -13.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544  -12.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592  -12.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088  -11.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141  -12.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948  -13.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185  -13.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119  -12.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148  -11.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553  -10.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
 13 16  1  0
  6  7  1  0
  7  8  1  0
 12 17  1  0
 12 18  2  0
M  CHG  2  13   1  17  -1
M  END

Alternative Forms

Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLB Tchem DNA polymerase beta (23632 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

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BV-2 (3710 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: 246.31Molecular Weight (Monoisotopic): 246.1368AlogP: 0.54#Rotatable Bonds: 4
Polar Surface Area: 55.92Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 2.60CX Basic pKa: CX LogP: -2.17CX LogD: -1.40
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.80Np Likeness Score: 0.31

References

1. PubChem BioAssay data set, 
2. Song Y, Pan L, Li W, Si Y, Zhou D, Zheng C, Hao X, Jia X, Jia Y, Shi M, Jia X, Li N, Hou Y..  (2017)  Natural neuro-inflammatory inhibitors from Caragana turfanensis.,  27  (20): [PMID:28911817] [10.1016/j.bmcl.2017.08.047]