N-(4-ethoxyphenyl)-2-(3-(methylcarbamoyl)guanidino)acetamide 2,2,2-trifluoroacetic acid

ID: ALA5276002

Chembl Id: CHEMBL5276002

Max Phase: Preclinical

Molecular Formula: C15H20F3N5O5

Molecular Weight: 293.33

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)CNC(=N)NC(=O)NC)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C13H19N5O3.C2HF3O2/c1-3-21-10-6-4-9(5-7-10)17-11(19)8-16-12(14)18-13(20)15-2;3-2(4,5)1(6)7/h4-7H,3,8H2,1-2H3,(H,17,19)(H4,14,15,16,18,20);(H,6,7)

Standard InChI Key:  OUJSCULKPZUQRS-UHFFFAOYSA-N

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: 293.33

Molecular Weight (Monoisotopic): 293.1488

AlogP: 0.48

#Rotatable Bonds: 5

Polar Surface Area: 115.34

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.38

CX Basic pKa: 8.87

CX LogP: -0.03

CX LogD: -1.46

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: -1.43

References

1. Zhao Z, Li F, Chen W, Yang Q, Lu H, Zhang J..  (2023)  Discovery of aromatic 2-(3-(methylcarbamoyl) guanidino)-N-aylacetamides as highly potent chitinase inhibitors.,  80  [PMID:36709570] [10.1016/j.bmc.2023.117172]

Source

Source(1):

• Scientific Literature