US8575364, 61

ID: ALA3640607

PubChem CID: 46206021

Max Phase: Preclinical

Molecular Formula: C17H19NO

Molecular Weight: 253.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccccc1C1CCNC1

Standard InChI:  InChI=1S/C17H19NO/c1-19-17-9-5-4-8-16(17)15-7-3-2-6-14(15)13-10-11-18-12-13/h2-9,13,18H,10-12H2,1H3

Standard InChI Key:  UBNSDJYBPOUSBP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   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   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -3.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -2.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -3.6300    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  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  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:

   

   ALA3640607

   3-[2-(2-Methoxyphenyl)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: 253.34

Molecular Weight (Monoisotopic): 253.1467

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.08

CX LogP: 3.20

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.03

References

1.  (2013)  Modulators of serotonin receptor, 

2.  (2015)  Modulators of serotonin receptors, 

Source

Source(1):

• BindingDB Database