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

ID: ALA4568914

PubChem CID: 155550753

Max Phase: Preclinical

Molecular Formula: C17H20BrNS

Molecular Weight: 269.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.CN1CCSC(c2ccc(-c3ccccc3)cc2)C1

Standard InChI:  InChI=1S/C17H19NS.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:  KLSMDUGADBHQPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.4902  -23.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4962  -22.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962  -22.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082  -23.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202  -22.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202  -22.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082  -21.7223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082  -24.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323  -21.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459  -22.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611  -21.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641  -20.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457  -20.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334  -20.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764  -20.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906  -20.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052  -20.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2070  -19.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4881  -19.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764  -19.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  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
  6  9  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 15  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: 269.41

Molecular Weight (Monoisotopic): 269.1238

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 3.96

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.42

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