ID: ALA4172554

Max Phase: Preclinical

Molecular Formula: C14H14F3N5O

Molecular Weight: 325.29

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cnc(C(=O)NCCNc2ncccc2C(F)(F)F)cn1

Standard InChI:  InChI=1S/C14H14F3N5O/c1-9-7-22-11(8-21-9)13(23)20-6-5-19-12-10(14(15,16)17)3-2-4-18-12/h2-4,7-8H,5-6H2,1H3,(H,18,19)(H,20,23)

Standard InChI Key:  BCCBHPZUNYYRBU-UHFFFAOYSA-N

Associated Targets(non-human)

rRNA adenine N-6-methyltransferase 103 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 325.29Molecular Weight (Monoisotopic): 325.1150AlogP: 2.04#Rotatable Bonds: 5
Polar Surface Area: 79.80Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.86CX Basic pKa: 5.67CX LogP: 0.66CX LogD: 0.65
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.82Np Likeness Score: -1.85

References

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]

Source