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2-cyano-1-(3-fluorophenethyl)-3-methylguanidine ID: ALA5174102
Chembl Id: CHEMBL5174102
PubChem CID: 168275295
Max Phase: Preclinical
Molecular Formula: C11H13FN4
Molecular Weight: 220.25
Associated Items:
Names and Identifiers Canonical SMILES: CN/C(=N\C#N)NCCc1cccc(F)c1
Standard InChI: InChI=1S/C11H13FN4/c1-14-11(16-8-13)15-6-5-9-3-2-4-10(12)7-9/h2-4,7H,5-6H2,1H3,(H2,14,15,16)
Standard InChI Key: OBJPVFFVHVLSJY-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 220.25Molecular Weight (Monoisotopic): 220.1124AlogP: 1.01#Rotatable Bonds: 3Polar 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: 1.68CX LogD: 1.68Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.45Np Likeness Score: -1.53
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 ]