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4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbonyl]-1,3-dihydro-imidazol-2-one

ID: ALA4172068

Chembl Id: CHEMBL4172068

PubChem CID: 9426813

Max Phase: Preclinical

Molecular Formula: C14H14F3N5O2

Molecular Weight: 341.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1

Standard InChI: InChI=1S/C14H14F3N5O2/c15-14(16,17)9-1-2-11(18-7-9)21-3-5-22(6-4-21)12(23)10-8-19-13(24)20-10/h1-2,7-8H,3-6H2,(H2,19,20,24)

Standard InChI Key: YXAKZFNPCBAXPR-UHFFFAOYSA-N

Parent:

ALA4172068
4-[4-[5-(Trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one

HEK293 (82097 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ermA1 rRNA adenine N-6-methyltransferase (103 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ermC' Erythromycin resistance protein (32 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 341.29	Molecular Weight (Monoisotopic): 341.1100	AlogP: 1.08	#Rotatable Bonds: 2
Polar Surface Area: 85.09	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.12	CX Basic pKa: 5.25	CX LogP: 0.89	CX LogD: 0.88
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.86	Np Likeness Score: -2.04

1. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM.. (2018) Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics., 146 [PMID:29396363] [10.1016/j.ejmech.2017.11.032]
2. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM.. (2023) Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation., 14 (4): [PMID:37122541] [10.1039/d2md00459c]

Source(1):