(S)-2-((6-chloropyridin-2-yloxy)methyl)morpholine

ID: ALA3794534

PubChem CID: 127030000

Max Phase: Preclinical

Molecular Formula: C10H13ClN2O2

Molecular Weight: 228.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(OC[C@@H]2CNCCO2)n1

Standard InChI:  InChI=1S/C10H13ClN2O2/c11-9-2-1-3-10(13-9)15-7-8-6-12-4-5-14-8/h1-3,8,12H,4-7H2/t8-/m0/s1

Standard InChI Key:  SYUZRJDEYSJIRB-QMMMGPOBSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    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 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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7455    0.0000 O   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
   -6.4994   -0.7433    0.0000 N   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
   -7.7985   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -3.7433    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
   -8.8377   -0.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3794534

   ---

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: 228.68

Molecular Weight (Monoisotopic): 228.0666

AlogP: 1.10

#Rotatable Bonds: 3

Polar Surface Area: 43.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.19

CX LogP: 1.49

CX LogD: 0.64

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -0.92

References

1. Witt JO, McCollum AL, Hurtado MA, Huseman ED, Jeffries DE, Temple KJ, Plumley HC, Blobaum AL, Lindsley CW, Hopkins CR..  (2016)  Synthesis and characterization of a series of chiral alkoxymethyl morpholine analogs as dopamine receptor 4 (D4R) antagonists.,  26  (10): [PMID:27080176] [10.1016/j.bmcl.2016.03.102]

Source

Source(1):

• Scientific Literature