US9056843, 19

ID: ALA3688157

PubChem CID: 71230960

Max Phase: Preclinical

Molecular Formula: C13H10F3N3O2

Molecular Weight: 297.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C13H10F3N3O2/c14-13(15,16)12-18-10(19-21-12)7-1-3-8(4-2-7)11(20)17-9-5-6-9/h1-4,9H,5-6H2,(H,17,20)

Standard InChI Key:  YCVWWNLTUACWPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0014   -4.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -5.6348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -5.7626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 O   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 N   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
   -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
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    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
   -6.6212    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3688157

   N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

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: 297.24

Molecular Weight (Monoisotopic): 297.0725

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.95

Np Likeness Score: -1.80

References

1.  (2015)  Trifluoromethyl-oxadiazole derivatives and their use in the treatment of disease, 

Source

Source(1):

• BindingDB Database