N-(2-(5-(phenoxymethyl)isoxazol-3-yloxy)ethyl)cyclobutanamine

ID: ALA4743313

PubChem CID: 162645680

Max Phase: Preclinical

Molecular Formula: C16H20N2O3

Molecular Weight: 288.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(OCc2cc(OCCNC3CCC3)no2)cc1

Standard InChI:  InChI=1S/C16H20N2O3/c1-2-7-14(8-3-1)20-12-15-11-16(18-21-15)19-10-9-17-13-5-4-6-13/h1-3,7-8,11,13,17H,4-6,9-10,12H2

Standard InChI Key:  BGNLRKAAEJHUCK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.1418   -7.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9668   -7.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2236   -7.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5543   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8892   -7.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1045   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4917   -7.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7069   -7.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403   -6.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -6.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425   -6.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1016   -7.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0086   -6.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6209   -7.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4060   -7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183   -7.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8032   -7.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5345   -7.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9101   -7.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   -6.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743313

   ---

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: 288.35

Molecular Weight (Monoisotopic): 288.1474

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 56.52

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 2.81

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.26

References

1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC.  (2020)  Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases.,  63  (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192]

Source

Source(1):

• Scientific Literature