(Rac)-2-(benzo[d]thiazol-2-yl)propan-1-amine

ID: ALA4548981

Cas Number: 1223501-17-4

PubChem CID: 47002323

Max Phase: Preclinical

Molecular Formula: C10H12N2S

Molecular Weight: 192.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CN)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C10H12N2S/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10/h2-5,7H,6,11H2,1H3

Standard InChI Key:  WIIVAHYWRITMRE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   13.1836   -9.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8920   -9.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670   -9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1836  -10.5382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6670  -10.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3837  -10.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7170   -9.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4795   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503  -10.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3837   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6545   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8881  -10.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0
 12  1  2  0
 11  3  1  0
  9 12  1  0
  5 12  1  0
  5  7  1  0
  1 11  1  0
  6  7  1  0
  9  2  1  0
 10  6  2  0
 11  7  2  0
  4 10  1  0
  3  4  2  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548981

   2-(1,3-Benzothiazol-2-yl)propan-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: 192.29

Molecular Weight (Monoisotopic): 192.0721

AlogP: 2.36

#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: 9.42

CX LogP: 2.09

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.79

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data