US8575364, 56

ID: ALA3640602

PubChem CID: 46205702

Max Phase: Preclinical

Molecular Formula: C16H16ClN

Molecular Weight: 257.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2ccccc2C2CCNC2)cc1

Standard InChI:  InChI=1S/C16H16ClN/c17-14-7-5-12(6-8-14)15-3-1-2-4-16(15)13-9-10-18-11-13/h1-8,13,18H,9-11H2

Standard InChI Key:  XFIHWYUMDWSDKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    3.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    5.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    5.2342    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  6  1  0
  6  7  2  0
  7  2  1  0
  5  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3640602

   3-[2-(4-Chlorophenyl)phenyl]pyrrolidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.76

Molecular Weight (Monoisotopic): 257.0971

AlogP: 4.08

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.09

CX LogP: 3.96

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.33

References

1.  (2013)  Modulators of serotonin receptor, 

2.  (2015)  Modulators of serotonin receptors, 

Source

Source(1):

• BindingDB Database