3-(((6-(Aminomethyl)pyrimidin-4-yl)oxy)methyl)-N,N-dimethylbenzamide Trifluoroacetate

ID: ALA4550404

PubChem CID: 135186031

Max Phase: Preclinical

Molecular Formula: C17H19F3N4O4

Molecular Weight: 286.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cccc(COc2cc(CN)ncn2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H18N4O2.C2HF3O2/c1-19(2)15(20)12-5-3-4-11(6-12)9-21-14-7-13(8-16)17-10-18-14;3-2(4,5)1(6)7/h3-7,10H,8-9,16H2,1-2H3;(H,6,7)

Standard InChI Key:  AWISIENMOOIAOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
   27.2050   -5.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2050   -6.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9195   -6.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4905   -6.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7760   -6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7760   -6.1580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4905   -7.3955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6268   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -10.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3266  -10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8978  -10.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3461   -8.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9173   -8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1979   -9.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4884   -8.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4982   -7.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2175   -7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2272   -6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   -6.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5274   -5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2467   -5.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2564   -4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9758   -3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9856   -2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   -3.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8276   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8179   -5.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9271   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  4  2  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 25  2  0
 26 27  1  0
 27 20  2  0
 28 17  2  0
 13 28  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.33

Molecular Weight (Monoisotopic): 286.1430

AlogP: 1.22

#Rotatable Bonds: 5

Polar Surface Area: 81.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.08

CX LogP: 0.72

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.57

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data