SID99432282

ID: ALA1889756

PubChem CID: 46926566

Max Phase: Preclinical

Molecular Formula: C18H20F4N2O2

Molecular Weight: 258.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCCCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H19FN2.C2HF3O2/c1-12-10-16(19-8-4-2-3-5-9-19)18-15-7-6-13(17)11-14(12)15;3-2(4,5)1(6)7/h6-7,10-11H,2-5,8-9H2,1H3;(H,6,7)

Standard InChI Key:  CIXXXJGETLFHPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.3451    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.1738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 18  1  0
  9 12  1  0
  9 13  2  0
 10 13  1  0
 10 20  1  0
 10 21  1  0
 11 12  2  0
 11 14  1  0
 11 16  1  0
 12 17  1  0
 13 15  1  0
 14 15  2  0
 14 22  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  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: 258.34

Molecular Weight (Monoisotopic): 258.1532

AlogP: 4.06

#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: 5.73

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays