trans-1-[2-(3-Phenylcyclohexyl)ethyl]pyrrolidine

ID: ALA4741910

PubChem CID: 162646898

Max Phase: Preclinical

Molecular Formula: C18H27N

Molecular Weight: 257.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc([C@@H]2CCC[C@@H](CCN3CCCC3)C2)cc1

Standard InChI:  InChI=1S/C18H27N/c1-2-8-17(9-3-1)18-10-6-7-16(15-18)11-14-19-12-4-5-13-19/h1-3,8-9,16,18H,4-7,10-15H2/t16-,18+/m0/s1

Standard InChI Key:  VYOUEQHNTFGTEI-FUHWJXTLSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.7548   -5.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144   -5.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585   -6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   -7.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -8.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   -8.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4558   -9.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513   -8.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522   -8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -9.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881   -9.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2872  -10.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818  -10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8731  -10.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 10 14  1  6
  8  7  1  1
  1  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741910

   ---

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: 257.42

Molecular Weight (Monoisotopic): 257.2143

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.11

CX LogP: 4.50

CX LogD: 1.85

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.20

References

1. Kopp N,Holtschulte C,Börgel F,Lehmkuhl K,Friedland K,Civenni G,Laurini E,Catapano CV,Pricl S,Humpf HU,Schepmann D,Wünsch B.  (2021)  Novel σ antagonists designed for tumor therapy: Structure - activity relationships of aminoethyl substituted cyclohexanes.,  210  [PMID:33148494] [10.1016/j.ejmech.2020.112950]

Source

Source(1):

• Scientific Literature