1-(2-((3-fluorobenzyl)thio)ethyl)guanidine

ID: ALA5180271

Chembl Id: CHEMBL5180271

PubChem CID: 168272797

Max Phase: Preclinical

Molecular Formula: C10H14FN3S

Molecular Weight: 227.31

Names and Identifiers

Canonical SMILES:  N=C(N)NCCSCc1cccc(F)c1

Standard InChI:  InChI=1S/C10H14FN3S/c11-9-3-1-2-8(6-9)7-15-5-4-14-10(12)13/h1-3,6H,4-5,7H2,(H4,12,13,14)

Standard InChI Key:  WYBAWWLWUWIBFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180271

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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: 227.31

Molecular Weight (Monoisotopic): 227.0892

AlogP: 1.54

#Rotatable Bonds: 5

Polar Surface Area: 61.90

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.01

CX LogP: 1.60

CX LogD: -0.82

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.41

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