US8575364, 57

ID: ALA3640603

PubChem CID: 46205703

Max Phase: Preclinical

Molecular Formula: C18H21N

Molecular Weight: 251.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccccc2C2CCNC2)cc1C

Standard InChI:  InChI=1S/C18H21N/c1-13-7-8-15(11-14(13)2)17-5-3-4-6-18(17)16-9-10-19-12-16/h3-8,11,16,19H,9-10,12H2,1-2H3

Standard InChI Key:  OASUTIBNORNIMF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    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
   -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
    0.0000   -2.7000    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
  7  8  1  0
  5  9  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3640603

   3-[2-(3,4-Dimethylphenyl)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: 251.37

Molecular Weight (Monoisotopic): 251.1674

AlogP: 4.05

#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: 4.39

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.27

References

1.  (2013)  Modulators of serotonin receptor, 

2.  (2015)  Modulators of serotonin receptors, 

Source

Source(1):

• BindingDB Database