N-methyl-1-(3-(2-methylthiazol-4-yl)phenyl)methanamine

ID: ALA3781682

Cas Number: 852180-43-9

PubChem CID: 7060568

Max Phase: Preclinical

Molecular Formula: C12H14N2S

Molecular Weight: 218.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCc1cccc(-c2csc(C)n2)c1

Standard InChI:  InChI=1S/C12H14N2S/c1-9-14-12(8-15-9)11-5-3-4-10(6-11)7-13-2/h3-6,8,13H,7H2,1-2H3

Standard InChI Key:  CZCQBTFBIRJBPO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    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
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1 10  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3781682

   N-Methyl-N-[3-(2-methyl-1,3-thiazol-4-YL)benzyl]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: 218.32

Molecular Weight (Monoisotopic): 218.0878

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 24.92

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 2.35

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -1.26

References

1. Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M..  (2016)  Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.,  59  (3): [PMID:26824386] [10.1021/acs.jmedchem.5b01772]

Source

Source(1):

• Scientific Literature