2-(biphenyl-4-yl)-4-methylmorpholine hydrobromide

ID: ALA4557628

PubChem CID: 155554683

Max Phase: Preclinical

Molecular Formula: C17H20BrNO

Molecular Weight: 253.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.CN1CCOC(c2ccc(-c3ccccc3)cc2)C1

Standard InChI:  InChI=1S/C17H19NO.BrH/c1-18-11-12-19-17(13-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14;/h2-10,17H,11-13H2,1H3;1H

Standard InChI Key:  SQDOJRMBPUHLDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.0739  -23.9003    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4791  -22.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915  -22.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583  -22.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583  -23.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703  -23.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823  -23.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703  -22.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072  -22.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191  -22.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154  -21.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937  -20.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848  -21.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221  -20.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395  -21.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -20.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155  -19.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239  -19.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416  -19.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703  -24.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  2  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 14 15  2  0
 15 16  1  0
 16 19  2  0
 18 17  2  0
 17 14  1  0
 11 14  1  0
 18 19  1  0
  6 20  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 253.34

Molecular Weight (Monoisotopic): 253.1467

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.03

CX LogP: 3.40

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.56

References

1. Matralis AN, Kourounakis AP..  (2019)  Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives.,  10  (1): [PMID:30655954] [10.1021/acsmedchemlett.8b00469]

Source

Source(1):

• Scientific Literature