SID47204384

ID: ALA3213712

PubChem CID: 6871725

Max Phase: Preclinical

Molecular Formula: C15H20BrN3O2

Molecular Weight: 354.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)cc1/C=N/NC(=O)CN1CCCCC1

Standard InChI:  InChI=1S/C15H20BrN3O2/c1-21-14-6-5-13(16)9-12(14)10-17-18-15(20)11-19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,18,20)/b17-10+

Standard InChI Key:  GVEYDGKMQVJLGU-LICLKQGHSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.3383    1.3500    0.0000 Br  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
   -3.6460   -5.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -8.2482    0.0000 N   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
   -1.3070   -5.2502    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
   -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
   -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
   -2.6078   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -9.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186  -10.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  8  1  0
  2 21  1  0
  3 14  2  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5  6  1  0
  5 12  2  0
  6 14  1  0
  7  8  1  0
  7  9  2  0
  7 12  1  0
  8 11  2  0
  9 10  1  0
 10 13  2  0
 11 13  1  0
 14 15  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213712

   N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-piperidin-1-ylacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 354.25

Molecular Weight (Monoisotopic): 353.0739

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.69

CX Basic pKa: 7.29

CX LogP: 2.46

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays