N-benzyl-N-methyl-2-((1-methyl-1H-pyrazol-5-yl)(thiophen-2-yl)methoxy)ethan-1-amine

ID: ALA5281430

Max Phase: Preclinical

Molecular Formula: C19H23N3OS

Molecular Weight: 341.48

Names and Identifiers

Canonical SMILES:  CN(CCOC(c1cccs1)c1ccnn1C)Cc1ccccc1

Standard InChI:  InChI=1S/C19H23N3OS/c1-21(15-16-7-4-3-5-8-16)12-13-23-19(18-9-6-14-24-18)17-10-11-20-22(17)2/h3-11,14,19H,12-13,15H2,1-2H3

Standard InChI Key:  BFBXGOCDVLAVMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.0833   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    1.7678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -1.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 14  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  2  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281430

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.48

Molecular Weight (Monoisotopic): 341.1562

AlogP: 3.72

#Rotatable Bonds: 8

Polar Surface Area: 30.29

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 3.64

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.90

References

1. Zhuang T, Xiong J, Hao S, Du W, Liu Z, Liu B, Zhang G, Chen Y..  (2021)  Bifunctional μ opioid and σ₁ receptor ligands as novel analgesics with reduced side effects.,  223  [PMID:34175542] [10.1016/j.ejmech.2021.113658]

Source

Source(1):

• Scientific Literature