US8604061, 359

ID: ALA3684911

PubChem CID: 59323858

Max Phase: Preclinical

Molecular Formula: C12H13ClN2O

Molecular Weight: 236.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=NC(c2ccc(Cl)cc2C2CC2)CO1

Standard InChI:  InChI=1S/C12H13ClN2O/c13-8-3-4-9(10(5-8)7-1-2-7)11-6-16-12(14)15-11/h3-5,7,11H,1-2,6H2,(H2,14,15)

Standard InChI Key:  OHEHXHSMXPWYQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   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
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 O   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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  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
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684911

   4-(4-Chloro-2-cyclopropylphenyl)-4,5-dihydro-1,3-oxazol-2-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: 236.70

Molecular Weight (Monoisotopic): 236.0716

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 47.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 2.85

CX LogD: 2.76

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: 0.01

References

1.  (2013)  2-aminooxazolines as TAAR1 ligands, 

Source

Source(1):

• BindingDB Database