3-((4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)methyl)-1-(2-hydroxyethyl)-6-methylpyrimidine-2,4(1H,3H)-dione hydrochloride

ID: ALA4548486

PubChem CID: 122517064

Max Phase: Preclinical

Molecular Formula: C15H18ClF3N4O3

Molecular Weight: 358.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(Cc2cc(CN)cc(C(F)(F)F)n2)c(=O)n1CCO.Cl

Standard InChI:  InChI=1S/C15H17F3N4O3.ClH/c1-9-4-13(24)22(14(25)21(9)2-3-23)8-11-5-10(7-19)6-12(20-11)15(16,17)18;/h4-6,23H,2-3,7-8,19H2,1H3;1H

Standard InChI Key:  JYPVXXMSWUQVMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   14.2141   -6.8662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3614   -6.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837   -6.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999   -7.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3939   -7.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -7.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -6.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -6.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658   -7.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051   -7.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897   -6.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793   -4.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1691   -3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531   -2.8730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -4.1103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -3.2853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -2.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -5.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
  4 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
  2 26  2  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: 358.32

Molecular Weight (Monoisotopic): 358.1253

AlogP: 0.23

#Rotatable Bonds: 5

Polar Surface Area: 103.14

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.91

CX LogP: 0.08

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.29

References

1.  (2017)  Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data