US8604061, 365

ID: ALA3684913

Cas Number: 1043498-53-8

PubChem CID: 59323748

Max Phase: Preclinical

Molecular Formula: C10H11FN2O

Molecular Weight: 194.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(F)cccc1C1COC(N)=N1

Standard InChI:  InChI=1S/C10H11FN2O/c1-6-7(3-2-4-8(6)11)9-5-14-10(12)13-9/h2-4,9H,5H2,1H3,(H2,12,13)

Standard InChI Key:  IOHOUWIYOVWGHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    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
    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
    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
   -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
   -1.2122   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -6.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3684913

   4-(3-Fluoro-2-methylphenyl)-4,5-dihydrooxazol-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: 194.21

Molecular Weight (Monoisotopic): 194.0855

AlogP: 1.52

#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: 6.74

CX LogP: 2.12

CX LogD: 2.03

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.40

References

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

Source

Source(1):

• BindingDB Database