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US9302986, 18

ID: ALA3893265

PubChem CID: 72189861

Max Phase: Preclinical

Molecular Formula: C13H17FN2O2

Molecular Weight: 252.29

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(OC/C(=C\F)CN)cc1

Standard InChI:  InChI=1S/C13H17FN2O2/c1-16(2)13(17)11-3-5-12(6-4-11)18-9-10(7-14)8-15/h3-7H,8-9,15H2,1-2H3/b10-7-

Standard InChI Key:  RAUQFKCSBYGQDG-YFHOEESVSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   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
    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
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -0.4591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    3.5907    0.0000 N   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
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 18  6  1  0
M  END

Associated Targets(Human)

MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AOC3 Tchem Amine oxidase, copper containing (450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AOC1 Tchem Diamine oxidase (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Aoc3 Amine oxidase, copper containing (122 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: 252.29Molecular Weight (Monoisotopic): 252.1274AlogP: 1.58#Rotatable Bonds: 5
Polar Surface Area: 55.56Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.30CX LogP: 0.56CX LogD: -1.32
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -1.05

References

1.  (2016)  Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, 

Source

Source(1):