1-(1-(3-(3,5-Bis(trifluoromethyl)phenoxy)benzyl)piperidin-4-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4858644

PubChem CID: 164613640

Max Phase: Preclinical

Molecular Formula: C25H23F6N3O3

Molecular Weight: 527.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(C2CCN(Cc3cccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C25H23F6N3O3/c1-15-13-34(23(36)32-22(15)35)19-5-7-33(8-6-19)14-16-3-2-4-20(9-16)37-21-11-17(24(26,27)28)10-18(12-21)25(29,30)31/h2-4,9-13,19H,5-8,14H2,1H3,(H,32,35,36)

Standard InChI Key:  BLDIUVTWIXKUGA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858644

   ---

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: 527.47

Molecular Weight (Monoisotopic): 527.1644

AlogP: 5.51

#Rotatable Bonds: 5

Polar Surface Area: 67.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: 8.01

CX LogP: 4.77

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.96

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