2-(5-Fluorobenzo[d]thiazol-2-yl)ethanamine

ID: ALA4525371

Cas Number: 1096279-13-8

PubChem CID: 43305617

Max Phase: Preclinical

Molecular Formula: C9H9FN2S

Molecular Weight: 196.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCc1nc2cc(F)ccc2s1

Standard InChI:  InChI=1S/C9H9FN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3-4,11H2

Standard InChI Key:  SWMGULDQJVXPTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.0770   -1.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.6538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.1580    0.0000 S   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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
 12  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525371

   2-(5-Fluoro-1,3-benzothiazol-2-yl)ethan-1-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 196.25

Molecular Weight (Monoisotopic): 196.0470

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.39

CX LogP: 1.69

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.80

Np Likeness Score: -2.39

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(3):

• Gates Library compound collection
• Patent Bioactivity Data
• CO-ADD antimicrobial screening data