SID24831077

ID: ALA2144841

PubChem CID: 4156606

Max Phase: Preclinical

Molecular Formula: C15H19N3O5

Molecular Weight: 321.33

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(N2CCOCC2)cc1[N+](=O)[O-])N1CCOCC1

Standard InChI:  InChI=1S/C15H19N3O5/c19-15(17-5-9-23-10-6-17)13-2-1-12(11-14(13)18(20)21)16-3-7-22-8-4-16/h1-2,11H,3-10H2

Standard InChI Key:  ZMQUWMKLAYVEBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.0351   -3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -5.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 N   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
    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
   -0.0031   -3.0008    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
   -1.2990   -0.7500    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
   -1.3092   -5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  8  1  0
  3  8  2  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 11  1  0
  6 16  1  0
  6 17  1  0
  7 12  1  0
  7 18  1  0
  7 19  1  0
  8 10  1  0
  9 10  1  0
  9 11  1  0
  9 14  2  0
 10 13  2  0
 12 13  1  0
 12 15  2  0
 14 15  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
M  CHG  2   2  -1   8   1
M  END

Associated Targets(Human)

CGA Tbio Glycoprotein hormones alpha chain (29278 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 321.33Molecular Weight (Monoisotopic): 321.1325AlogP: 0.90#Rotatable Bonds: 3
Polar Surface Area: 85.15Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 0.88CX LogD: 0.88
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):