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2-(3-(methylcarbamoyl)guanidino)-N-(3-nitrophenyl)acetamide 2,2,2-trifluoroacetic acid ID: ALA5290116
Chembl Id: CHEMBL5290116
Max Phase: Preclinical
Molecular Formula: C13H15F3N6O6
Molecular Weight: 294.27
Associated Items:
Names and Identifiers Canonical SMILES: CNC(=O)NC(=N)NCC(=O)Nc1cccc([N+](=O)[O-])c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C11H14N6O4.C2HF3O2/c1-13-11(19)16-10(12)14-6-9(18)15-7-3-2-4-8(5-7)17(20)21;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,15,18)(H4,12,13,14,16,19);(H,6,7)
Standard InChI Key: PGWYZGPTFCZWJA-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 294.27Molecular Weight (Monoisotopic): 294.1077AlogP: -0.01#Rotatable Bonds: 4Polar Surface Area: 149.25Molecular Species: BASEHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.36CX Basic pKa: 8.73CX LogP: -0.29CX LogD: -1.60Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.23Np Likeness Score: -1.76
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 ]