SID22401188

ID: ALA3214360

PubChem CID: 6903171

Max Phase: Preclinical

Molecular Formula: C12H16N2O3

Molecular Weight: 236.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/N2CCOCC2)cc1O

Standard InChI:  InChI=1S/C12H16N2O3/c1-16-12-3-2-10(8-11(12)15)9-13-14-4-6-17-7-5-14/h2-3,8-9,15H,4-7H2,1H3/b13-9+

Standard InChI Key:  XXNWAVPVIKEUHJ-UKTHLTGXSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    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
    1.2990   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    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  8  1  0
  1 17  1  0
  2  7  1  0
  3 15  1  0
  3 16  1  0
  4  5  1  0
  4 13  1  0
  4 14  1  0
  5 12  2  0
  6  9  1  0
  6 10  2  0
  6 12  1  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
 10 11  1  0
 13 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214360

   2-Methoxy-5-[(E)-[(morpholin-4-YL)imino]methyl]phenol

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: 236.27

Molecular Weight (Monoisotopic): 236.1161

AlogP: 1.07

#Rotatable Bonds: 3

Polar Surface Area: 54.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: 3.34

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays