N-(2-((3-fluorobenzyl)thio)ethyl)pyrimidin-2-amine

ID: ALA5195271

Chembl Id: CHEMBL5195271

PubChem CID: 168287608

Max Phase: Preclinical

Molecular Formula: C13H14FN3S

Molecular Weight: 263.34

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1cccc(CSCCNc2ncccn2)c1

Standard InChI:  InChI=1S/C13H14FN3S/c14-12-4-1-3-11(9-12)10-18-8-7-17-13-15-5-2-6-16-13/h1-6,9H,7-8,10H2,(H,15,16,17)

Standard InChI Key:  OSZAMVBDOCNPET-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5195271

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Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
hmrM Multidrug resistance protein HmrM (40 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: 263.34Molecular Weight (Monoisotopic): 263.0892AlogP: 2.96#Rotatable Bonds: 6
Polar Surface Area: 37.81Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.42CX LogP: 2.76CX LogD: 2.76
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.81Np Likeness Score: -2.42

References

1. Shinya S, Kawai K, Kobayashi N, Karuo Y, Tarui A, Sato K, Otsuka M, Omote M..  (2022)  Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections.,  74  [PMID:36215813] [10.1016/j.bmc.2022.117042]

Source