N4-(3,5-Dibromo-4-fluorophenyl)-6-methylpyrimidine-2,4-diamine

ID: ALA4096769

Chembl Id: CHEMBL4096769

PubChem CID: 137656198

Max Phase: Preclinical

Molecular Formula: C11H9Br2FN4

Molecular Weight: 376.03

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2cc(Br)c(F)c(Br)c2)nc(N)n1

Standard InChI:  InChI=1S/C11H9Br2FN4/c1-5-2-9(18-11(15)16-5)17-6-3-7(12)10(14)8(13)4-6/h2-4H,1H3,(H3,15,16,17,18)

Standard InChI Key:  ZOWXKIUNKDTHAY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4096769

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Associated Targets(Human)

AMD1 Tchem S-adenosylmethionine decarboxylase 1 (215 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypanosoma brucei brucei (13300 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: 376.03Molecular Weight (Monoisotopic): 373.9178AlogP: 3.77#Rotatable Bonds: 2
Polar Surface Area: 63.83Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.30CX LogP: 3.75CX LogD: 3.50
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.78Np Likeness Score: -1.54

References

1. Volkov OA, Brockway AJ, Wring SA, Peel M, Chen Z, Phillips MA, De Brabander JK..  (2018)  Species-Selective Pyrimidineamine Inhibitors of Trypanosoma brucei S-Adenosylmethionine Decarboxylase.,  61  (3): [PMID:29271204] [10.1021/acs.jmedchem.7b01654]

Source