(5-ethylpyrimidin-2-yl)(4-(5-fluoro-6-(2-methyl-6-(methylsulfonyl)pyridin-3-yloxy)pyrimidin-4-yloxy)piperidin-1-yl)methanone

ID: ALA3326688

Chembl Id: CHEMBL3326688

PubChem CID: 118711797

Max Phase: Preclinical

Molecular Formula: C23H25FN6O5S

Molecular Weight: 516.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cnc(C(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)nc1

Standard InChI:  InChI=1S/C23H25FN6O5S/c1-4-15-11-25-20(26-12-15)23(31)30-9-7-16(8-10-30)34-21-19(24)22(28-13-27-21)35-17-5-6-18(29-14(17)2)36(3,32)33/h5-6,11-13,16H,4,7-10H2,1-3H3

Standard InChI Key:  RHFPXTMUONBOGE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3326688

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Associated Targets(Human)

GPR119 Tclin Glucose-dependent insulinotropic receptor (4762 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 516.56Molecular Weight (Monoisotopic): 516.1591AlogP: 2.55#Rotatable Bonds: 7
Polar Surface Area: 137.36Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 0.66CX LogP: 1.83CX LogD: 1.83
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.46Np Likeness Score: -1.12

References

1. Buzard DJ, Kim SH, Lehmann J, Han S, Calderon I, Wong A, Kawasaki A, Narayanan S, Bhat R, Gharbaoui T, Lopez L, Yue D, Whelan K, Al-Shamma H, Unett DJ, Shu HH, Tung SF, Chang S, Chuang CF, Morgan M, Sadeque A, Chu ZL, Leonard JN, Jones RM..  (2014)  Discovery and optimization of 5-fluoro-4,6-dialkoxypyrimidine GPR119 agonists.,  24  (17): [PMID:25088191] [10.1016/j.bmcl.2014.06.071]

Source