US8604061, 243

ID: ALA3684921

PubChem CID: 59323776

Max Phase: Preclinical

Molecular Formula: C10H7Cl2F3N2O

Molecular Weight: 299.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=N[C@H](c2cc(Cl)c(Cl)cc2C(F)(F)F)CO1

Standard InChI:  InChI=1S/C10H7Cl2F3N2O/c11-6-1-4(8-3-18-9(16)17-8)5(2-7(6)12)10(13,14)15/h1-2,8H,3H2,(H2,16,17)/t8-/m0/s1

Standard InChI Key:  NURMUACYQKEPNP-QMMMGPOBSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  1  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
    0.0000    2.7000    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
   -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
   -1.0388   -3.6015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.6005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -4.2008    0.0000 F   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  1
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684921

   (4R)-4-[4,5-dichloro-2-(trifluoromethyl)phenyl]-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: 299.08

Molecular Weight (Monoisotopic): 297.9888

AlogP: 3.40

#Rotatable Bonds: 1

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: 6.73

CX LogP: 3.55

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.29

References

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

Source

Source(1):

• BindingDB Database