1-(3-((4-amino-6-((2-(3-chlorophenyl)propyl)amino)-1,3,5-triazin-2-yl)methoxy)-5-methylphenyl)pyrrolidin-2-one

ID: ALA5283726

Chembl Id: CHEMBL5283726

Max Phase: Preclinical

Molecular Formula: C24H27ClN6O2

Molecular Weight: 466.97

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCC(C)c3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C24H27ClN6O2/c1-15-9-19(31-8-4-7-22(31)32)12-20(10-15)33-14-21-28-23(26)30-24(29-21)27-13-16(2)17-5-3-6-18(25)11-17/h3,5-6,9-12,16H,4,7-8,13-14H2,1-2H3,(H3,26,27,28,29,30)

Standard InChI Key:  GYGMJQHVRJYATM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5283726

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Associated Targets(Human)

FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FFAR4 Tchem G-protein coupled receptor 120 (2999 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: 466.97Molecular Weight (Monoisotopic): 466.1884AlogP: 4.34#Rotatable Bonds: 8
Polar Surface Area: 106.26Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.18CX LogP: 4.62CX LogD: 4.62
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.51Np Likeness Score: -1.68

References

1. Lückmann M, Shenol A, Nissen TAD, Petersen JE, Kouvchinov D, Schwartz TW, Frimurer TM..  (2022)  Optimization of First-in-Class Dual-Acting FFAR1/FFAR4 Allosteric Modulators with Novel Mode of Action.,  13  (12.0): [PMID:36518697] [10.1021/acsmedchemlett.2c00160]

Source