2-((S)-3-(5-(aminomethyl)-6-oxo-1,6-dihydropyridin-3-yl)-4,4-difluoropiperidin-1-yl)-N-(5-phenoxypyridin-2-yl)propanamide

ID: ALA5204738

PubChem CID: 168294502

Max Phase: Preclinical

Molecular Formula: C25H27F2N5O3

Molecular Weight: 483.52

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(Oc2ccccc2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CN)c2)C1

Standard InChI:  InChI=1S/C25H27F2N5O3/c1-16(23(33)31-22-8-7-20(14-29-22)35-19-5-3-2-4-6-19)32-10-9-25(26,27)21(15-32)18-11-17(12-28)24(34)30-13-18/h2-8,11,13-14,16,21H,9-10,12,15,28H2,1H3,(H,30,34)(H,29,31,33)/t16?,21-/m1/s1

Standard InChI Key:  XCBDHDDHNHUKQZ-CAWMZFRYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5204738

    ---

Associated Targets(Human)

MRGPRX2 Tchem Mas-related G-protein coupled receptor member X2 (67 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: 483.52Molecular Weight (Monoisotopic): 483.2082AlogP: 3.47#Rotatable Bonds: 7
Polar Surface Area: 113.34Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 10.88CX Basic pKa: 8.54CX LogP: 1.91CX LogD: 0.68
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.47Np Likeness Score: -0.82

References

1. Sabnis RW..  (2022)  Novel MRGX2 Antagonists for Treating Diseases.,  13  (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262]

Source