SKF550

ID: ALA2074900

Cas Number: 38776-87-3

PubChem CID: 162327

Max Phase: Preclinical

Molecular Formula: C16H16ClN

Molecular Weight: 257.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCl)C1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C16H16ClN/c1-18(11-10-17)16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3

Standard InChI Key:  NERVJFDGDIPHLJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.8875    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    4.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    6.4768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  2  9  2  0
  2  3  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  2  0
  5  4  1  0
  5 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074900

   N-(2-Chloroethyl)-N-methyl-9H-fluoren-9-amine

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: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 4.04

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.29

References

1. Hayer-Zillgen M, Brüss M, Bönisch H..  (2002)  Expression and pharmacological profile of the human organic cation transporters hOCT1, hOCT2 and hOCT3.,  136  (1): [PMID:12110607] [10.1038/sj.bjp.0704785]

Source

Source(1):

• TP-search Transporter Database