US8629135, SW-09

ID: ALA3693951

PubChem CID: 434800

Max Phase: Preclinical

Molecular Formula: C17H20N2

Molecular Weight: 252.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C17H20N2/c1-19(2)12-11-18-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3

Standard InChI Key:  GQNUPLZPYCRVRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.5280   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -3.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -1.4442    0.0000 N   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
    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
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3693951

   N-(9H-fluoren-9-yl)-N',N'-dimethylethane-1,2-diamine

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: 252.36

Molecular Weight (Monoisotopic): 252.1626

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 3.01

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.52

References

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

Source

Source(1):

• BindingDB Database