2-N-Cyclopropylamino-1-(4-methylthiophenyl)butane

ID: ALA1078818

PubChem CID: 44613579

Max Phase: Preclinical

Molecular Formula: C14H21NS

Molecular Weight: 235.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(Cc1ccc(SC)cc1)NC1CC1

Standard InChI:  InChI=1S/C14H21NS/c1-3-12(15-13-6-7-13)10-11-4-8-14(16-2)9-5-11/h4-5,8-9,12-13,15H,3,6-7,10H2,1-2H3

Standard InChI Key:  WWIGSCWWTFIJCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.1650   -5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4488   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4488   -6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1650   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8811   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5892   -5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3053   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3053   -6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5892   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8811   -6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0215   -7.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7336   -6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7327   -5.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0206   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956   -5.9955    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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
 11 12  1  0
  8 11  1  0
  1  5  1  0
 14 15  1  0
 15 16  1  0
 14 16  1  0
 13 14  1  0
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1078818

   2-N-Cyclopropylamino-1-(4-methylthiophenyl)butane

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: 235.40

Molecular Weight (Monoisotopic): 235.1395

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.08

CX LogP: 3.85

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.80

References

1. Cloonan SM, Keating JJ, Butler SG, Knox AJ, Jørgensen AM, Peters GH, Rai D, Corrigan D, Lloyd DG, Williams DC, Meegan MJ..  (2009)  Synthesis and serotonin transporter activity of sulphur-substituted alpha-alkyl phenethylamines as a new class of anticancer agents.,  44  (12): [PMID:19717215] [10.1016/j.ejmech.2009.07.027]

Source

Source(1):

• Scientific Literature