Benzo[d]oxazol-2-ylmethanamine

ID: ALA4548022

Cas Number: 101333-98-6

PubChem CID: 1415528

Product Number: B699452, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8N2O

Molecular Weight: 148.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1nc2ccccc2o1

Standard InChI:  InChI=1S/C8H8N2O/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2

Standard InChI Key:  YKUMWOOPDHGKIR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   22.4587   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8734   -7.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6377   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691   -7.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6598   -7.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -6.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6598   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -6.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691   -5.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10  5  2  0
 11 10  1  0
  3 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548022

   2-(Aminomethyl)benzoxazole

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: 148.16

Molecular Weight (Monoisotopic): 148.0637

AlogP: 1.29

#Rotatable Bonds: 1

Polar Surface Area: 52.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.08

CX LogP: 0.52

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: -1.11

References

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

Source

Source(1):

• Patent Bioactivity Data