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

ID: ALA5277840

Chembl Id: CHEMBL5277840

Max Phase: Preclinical

Molecular Formula: C13H15F4N5O4

Molecular Weight: 267.26

Names and Identifiers

Canonical SMILES:  CNC(=O)NC(=N)NCC(=O)Nc1cccc(F)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C11H14FN5O2.C2HF3O2/c1-14-11(19)17-10(13)15-6-9(18)16-8-4-2-3-7(12)5-8;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,16,18)(H4,13,14,15,17,19);(H,6,7)

Standard InChI Key:  DFCGYFFLSKVLGG-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: 267.26

Molecular Weight (Monoisotopic): 267.1132

AlogP: 0.22

#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: 11.51

CX Basic pKa: 8.87

CX LogP: -0.08

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.40

Np Likeness Score: -1.82

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