SID99344393

ID: ALA1893285

PubChem CID: 46891894

Max Phase: Preclinical

Molecular Formula: C18H21F3N2O2

Molecular Weight: 240.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H20N2.C2HF3O2/c1-12-6-7-15-14(10-12)13(2)11-16(17-15)18-8-4-3-5-9-18;3-2(4,5)1(6)7/h6-7,10-11H,3-5,8-9H2,1-2H3;(H,6,7)

Standard InChI Key:  FQTAYTZFUCJWFY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.2757    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  1  0
  2  5  1  0
  2 12  1  0
  2 13  1  0
  3  4  1  0
  3  6  2  0
  3  8  1  0
  4  9  1  0
  5  7  2  0
  6  7  1  0
  6 14  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 10 17  1  0
 12 15  1  0
 13 16  1  0
 15 18  1  0
 16 18  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
 22 25  2  0
 23 25  1  0
 24 25  1  0
M  END

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: 240.35

Molecular Weight (Monoisotopic): 240.1626

AlogP: 3.84

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 4.71

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays