SID99344406

ID: ALA1905802

PubChem CID: 46891915

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O2

Molecular Weight: 226.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCCC2)nc2c(C)cccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H18N2.C2HF3O2/c1-11-6-5-7-13-12(2)10-14(16-15(11)13)17-8-3-4-9-17;3-2(4,5)1(6)7/h5-7,10H,3-4,8-9H2,1-2H3;(H,6,7)

Standard InChI Key:  LTPNHMQXSYSBNE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.1525   -0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.7567    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  3  2  0
  1  5  1  0
  2  5  1  0
  2 12  1  0
  2 13  1  0
  3  4  1  0
  3  7  1  0
  4  6  2  0
  4  9  1  0
  5  8  2  0
  6  8  1  0
  6 14  1  0
  7 10  2  0
  7 15  1  0
  9 11  2  0
 10 11  1  0
 12 16  1  0
 13 17  1  0
 16 17  1  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 23 24  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: 226.32

Molecular Weight (Monoisotopic): 226.1470

AlogP: 3.45

#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: 6.61

CX LogP: 4.27

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays