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

ID: ALA4856512

PubChem CID: 164612410

Max Phase: Preclinical

Molecular Formula: C22H24N4O3

Molecular Weight: 392.46

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn(C2CCN(Cc3cccc(Oc4ccncc4)c3)CC2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C22H24N4O3/c1-16-14-26(22(28)24-21(16)27)18-7-11-25(12-8-18)15-17-3-2-4-20(13-17)29-19-5-9-23-10-6-19/h2-6,9-10,13-14,18H,7-8,11-12,15H2,1H3,(H,24,27,28)

Standard InChI Key:  BAYDERZHNBKOHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.2790  -14.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848  -14.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6915  -14.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6979  -13.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9914  -13.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2786  -13.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3965  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4082  -13.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5722  -13.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 27  1  0
 24 28  2  0
 26 29  2  0
M  END

Alternative Forms

  1. Parent:

    ALA4856512

    ---

Associated Targets(Human)

MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

tmk Thymidylate kinase (360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 392.46Molecular Weight (Monoisotopic): 392.1848AlogP: 2.87#Rotatable Bonds: 5
Polar Surface Area: 80.22Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.32CX Basic pKa: 8.02CX LogP: 1.80CX LogD: 1.07
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.72Np Likeness Score: -1.05

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