N4-(3-Bromo-5-chlorophenyl)-6-methylpyrimidine-2,4-diamine

ID: ALA4093025

Chembl Id: CHEMBL4093025

PubChem CID: 137653013

Max Phase: Preclinical

Molecular Formula: C11H10BrClN4

Molecular Weight: 313.59

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2cc(Cl)cc(Br)c2)nc(N)n1

Standard InChI:  InChI=1S/C11H10BrClN4/c1-6-2-10(17-11(14)15-6)16-9-4-7(12)3-8(13)5-9/h2-5H,1H3,(H3,14,15,16,17)

Standard InChI Key:  XJXDEMKJRSDQJA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4093025

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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: 313.59Molecular Weight (Monoisotopic): 311.9777AlogP: 3.53#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: 3.44CX LogD: 3.19
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.89Np Likeness Score: -1.77

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