2-cyano-1-(3-(3-fluorophenyl)propyl)-3-methylguanidine

ID: ALA5206913

Chembl Id: CHEMBL5206913

PubChem CID: 168296077

Max Phase: Preclinical

Molecular Formula: C12H15FN4

Molecular Weight: 234.28

Associated Items:

Names and Identifiers

Canonical SMILES:  CN/C(=N\C#N)NCCCc1cccc(F)c1

Standard InChI:  InChI=1S/C12H15FN4/c1-15-12(17-9-14)16-7-3-5-10-4-2-6-11(13)8-10/h2,4,6,8H,3,5,7H2,1H3,(H2,15,16,17)

Standard InChI Key:  NVUVOMFOXKFMRL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5206913

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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: 234.28Molecular Weight (Monoisotopic): 234.1281AlogP: 1.40#Rotatable Bonds: 4
Polar Surface Area: 60.21Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.12CX LogD: 2.12
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.36Np Likeness Score: -1.47

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