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

ID: ALA5182787

Chembl Id: CHEMBL5182787

PubChem CID: 168280479

Max Phase: Preclinical

Molecular Formula: C12H15FN4S

Molecular Weight: 266.35

Names and Identifiers

Canonical SMILES:  CN/C(=N\C#N)NCCSCc1cccc(F)c1

Standard InChI:  InChI=1S/C12H15FN4S/c1-15-12(17-9-14)16-5-6-18-8-10-3-2-4-11(13)7-10/h2-4,7H,5-6,8H2,1H3,(H2,15,16,17)

Standard InChI Key:  XORPQDUWRNXLKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182787

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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: 266.35

Molecular Weight (Monoisotopic): 266.1001

AlogP: 1.70

#Rotatable Bonds: 5

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: 2.08

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: -2.14

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