2-cyano-1-(2-((3-fluorophenethyl)thio)ethyl)-3-methylguanidine

ID: ALA5175936

Chembl Id: CHEMBL5175936

PubChem CID: 168276527

Max Phase: Preclinical

Molecular Formula: C13H17FN4S

Molecular Weight: 280.37

Names and Identifiers

Canonical SMILES:  CN/C(=N\C#N)NCCSCCc1cccc(F)c1

Standard InChI:  InChI=1S/C13H17FN4S/c1-16-13(18-10-15)17-6-8-19-7-5-11-3-2-4-12(14)9-11/h2-4,9H,5-8H2,1H3,(H2,16,17,18)

Standard InChI Key:  PPAMPNPGIMMESH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175936

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.37

Molecular Weight (Monoisotopic): 280.1158

AlogP: 1.75

#Rotatable Bonds: 6

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -1.74

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

Source(1):

• Scientific Literature