US8629135, SW-10

ID: ALA3693952

Cas Number: 2409-19-0

PubChem CID: 17001

Max Phase: Preclinical

Molecular Formula: C19H24N2

Molecular Weight: 280.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC1(CCCN)c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C19H24N2/c20-13-5-11-19(12-6-14-21)17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10H,5-6,11-14,20-21H2

Standard InChI Key:  YREZIWUCYDRMPK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.5070    3.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -3.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -3.4297    0.0000 N   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
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -5.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  5  1  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3693952

   Fluorene-9,9-(bis)propylamine

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: 280.42

Molecular Weight (Monoisotopic): 280.1939

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 52.04

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.51

CX LogP: 3.02

CX LogD: -2.19

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 0.30

References

1.  (2014)  Pharmaceutical compositions comprising RET inhibitors and methods for the treatment of cancer, 

Source

Source(1):

• BindingDB Database