4-(5-methylfuran-2-yl)-6-[3-(piperidine-1-carbonyl)phenyl]pyrimidin-2-amine

ID: ALA3735985

Chembl Id: CHEMBL3735985

PubChem CID: 127036696

Max Phase: Preclinical

Molecular Formula: C21H22N4O2

Molecular Weight: 362.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1

Standard InChI:  InChI=1S/C21H22N4O2/c1-14-8-9-19(27-14)18-13-17(23-21(22)24-18)15-6-5-7-16(12-15)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11H2,1H3,(H2,22,23,24)

Standard InChI Key:  PBMSGYLASRAPFN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3735985

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adora2a Adenosine A2a receptor (3360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora1 Adenosine A1 receptor (6163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 362.43Molecular Weight (Monoisotopic): 362.1743AlogP: 3.92#Rotatable Bonds: 3
Polar Surface Area: 85.25Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.90CX LogP: 3.37CX LogD: 3.37
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -1.39

References

1. Robinson SJ, Petzer JP, Terre'Blanche G, Petzer A, van der Walt MM, Bergh JJ, Lourens AC..  (2015)  2-Aminopyrimidines as dual adenosine A1/A2A antagonists.,  104  [PMID:26462195] [10.1016/j.ejmech.2015.09.035]
2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V..  (2022)  Adenosine receptor antagonists: Recent advances and therapeutic perspective.,  227  [PMID:34695776] [10.1016/j.ejmech.2021.113907]
3. Zhong Z, He X, Ge J, Zhu J, Yao C, Cai H, Ye XY, Xie T, Bai R..  (2022)  Discovery of small-molecule compounds and natural products against Parkinson's disease: Pathological mechanism and structural modification.,  237  [PMID:35462165] [10.1016/j.ejmech.2022.114378]

Source