5-Methyl-1-(1-(3-(3-(trifluoromethoxy)phenoxy)benzyl)piperidin-4-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4868830

PubChem CID: 164621026

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O4

Molecular Weight: 475.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(C2CCN(Cc3cccc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C24H24F3N3O4/c1-16-14-30(23(32)28-22(16)31)18-8-10-29(11-9-18)15-17-4-2-5-19(12-17)33-20-6-3-7-21(13-20)34-24(25,26)27/h2-7,12-14,18H,8-11,15H2,1H3,(H,28,31,32)

Standard InChI Key:  CVMPRXAQYSPHHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.6397  -14.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481  -14.0590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581  -13.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1830  -15.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8454  -13.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2578  -13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643  -12.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578  -12.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8449  -12.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9629  -13.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9746  -12.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386  -12.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489  -15.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665  -15.1806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 21 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 27 31  2  0
 29 32  2  0
  5 33  1  0
 33  2  1  0
  2 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868830

   ---

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: 475.47

Molecular Weight (Monoisotopic): 475.1719

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 76.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: 8.02

CX LogP: 4.45

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.98

References

1. Song L, Merceron R, Hulpia F, Lucía A, Gracia B, Jian Y, Risseeuw MDP, Verstraelen T, Cos P, Aínsa JA, Boshoff HI, Munier-Lehmann H, Savvides SN, Van Calenbergh S..  (2021)  Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors.,  225  [PMID:34450493] [10.1016/j.ejmech.2021.113784]

Source

Source(1):

• Scientific Literature