3-methyl-5-[4-methyl-4-(sulfamoylamino)-1-piperidyl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine hydrochloride

ID: ALA5287838

Chembl Id: CHEMBL5287838

Max Phase: Preclinical

Molecular Formula: C13H22ClN7O3S

Molecular Weight: 355.42

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1Cc2c(ncnc2N2CCC(C)(NS(N)(=O)=O)CC2)NC1=O.Cl

Standard InChI:  InChI=1S/C13H21N7O3S.ClH/c1-13(18-24(14,22)23)3-5-20(6-4-13)11-9-7-19(2)12(21)17-10(9)15-8-16-11;/h8,18H,3-7H2,1-2H3,(H2,14,22,23)(H,15,16,17,21);1H

Standard InChI Key:  MYZBQQRAEPMQJV-UHFFFAOYSA-N

Associated Targets(Human)

ENPP1 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (635 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Calculated Properties

Molecular Weight: 355.42Molecular Weight (Monoisotopic): 355.1427AlogP: -0.39#Rotatable Bonds: 3
Polar Surface Area: 133.55Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 10.33CX Basic pKa: 3.96CX LogP: -1.20CX LogD: -1.20
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.68Np Likeness Score: -0.49

References

1. Jung JE, Jang Y, Jeong HJ, Kim SJ, Park K, Oh DH, Yu A, Park CS, Han SJ..  (2022)  Discovery of 3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one and 3,4-dihydropyrido[2,3-d]pyrimidin-2(1H)-one derivatives as novel ENPP1 inhibitors.,  75  [PMID:35995398] [10.1016/j.bmcl.2022.128947]

Source