US8604061, 353

ID: ALA3684905

PubChem CID: 59323771

Max Phase: Preclinical

Molecular Formula: C10H10F2N2O2

Molecular Weight: 228.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=N[C@@H](COc2ccc(F)cc2F)CO1

Standard InChI:  InChI=1S/C10H10F2N2O2/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/h1-3,7H,4-5H2,(H2,13,14)/t7-/m0/s1

Standard InChI Key:  ZWMDEJYBPFSYPL-ZETCQYMHSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  1  0  0  0  0  0999 V2000
    7.2935   -4.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    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 F   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 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 O   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  1
  5  6  1  0
  6  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
  4 15  1  0
 15 16  1  0
 16  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684905

   (4S)-4-[(2,4-difluorophenoxy)methyl]-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: 228.20

Molecular Weight (Monoisotopic): 228.0710

AlogP: 1.06

#Rotatable Bonds: 3

Polar Surface Area: 56.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 1.67

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.87

References

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

Source

Source(1):

• BindingDB Database