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

ID: ALA5281117

Chembl Id: CHEMBL5281117

Max Phase: Preclinical

Molecular Formula: C14H17F4N5O4

Molecular Weight: 281.29

Names and Identifiers

Canonical SMILES:  CNC(=O)NC(=N)NCC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C12H16FN5O2.C2HF3O2/c1-7-5-8(13)3-4-9(7)17-10(19)6-16-11(14)18-12(20)15-2;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3,(H,17,19)(H4,14,15,16,18,20);(H,6,7)

Standard InChI Key:  GDGUMHJXHDKPSX-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: 281.29

Molecular Weight (Monoisotopic): 281.1288

AlogP: 0.53

#Rotatable Bonds: 3

Polar Surface Area: 106.11

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 8.85

CX LogP: 0.43

CX LogD: -0.99

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -1.91

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