2-(5-Chlorobenzo[d]oxazol-2-yl)ethanamine

ID: ALA4525440

Cas Number: 871688-91-4

PubChem CID: 25219165

Max Phase: Preclinical

Molecular Formula: C9H9ClN2O

Molecular Weight: 196.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCc1nc2cc(Cl)ccc2o1

Standard InChI:  InChI=1S/C9H9ClN2O/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3-4,11H2

Standard InChI Key:  DRZOLCMPBBJILT-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 O   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
   10.2420   -9.0556    0.0000 Cl  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
  4 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525440

   2-(5-Chloro-1,3-benzoxazol-2-yl)ethanamine

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: 196.64

Molecular Weight (Monoisotopic): 196.0403

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 52.05

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 1.36

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.80

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data