2-cyano-1-(5-(3-fluorophenyl)pentyl)-3-methylguanidine

ID: ALA5199918

Chembl Id: CHEMBL5199918

PubChem CID: 168292363

Max Phase: Preclinical

Molecular Formula: C14H19FN4

Molecular Weight: 262.33

Names and Identifiers

Canonical SMILES:  CN/C(=N\C#N)NCCCCCc1cccc(F)c1

Standard InChI:  InChI=1S/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)

Standard InChI Key:  AJGWHQDEHLQXNO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199918

   ---

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: 262.33

Molecular Weight (Monoisotopic): 262.1594

AlogP: 2.18

#Rotatable Bonds: 6

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -1.15

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