1-(2,3-difluorophenyl)-3-(trans-3-(4-(trifluoromethyl)phenoxy)cyclobutyl)urea

ID: ALA4754296

Chembl Id: CHEMBL4754296

PubChem CID: 156263220

Max Phase: Preclinical

Molecular Formula: C18H15F5N2O2

Molecular Weight: 386.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1F)NC1CC(Oc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C18H15F5N2O2/c19-14-2-1-3-15(16(14)20)25-17(26)24-11-8-13(9-11)27-12-6-4-10(5-7-12)18(21,22)23/h1-7,11,13H,8-9H2,(H2,24,25,26)

Standard InChI Key:  QCEUDHTWXXKAEP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4754296

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Associated Targets(Human)

EIF2S1 Tchem Eukaryotic translation initiation factor 2 subunit 1 (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 386.32Molecular Weight (Monoisotopic): 386.1054AlogP: 4.72#Rotatable Bonds: 4
Polar Surface Area: 50.36Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.30CX Basic pKa: CX LogP: 3.98CX LogD: 3.98
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.75Np Likeness Score: -1.48

References

1. Zhang,Q.; Du,R.; Reis Monteiro Dos Santos,GR.; Yefidoff-Freedman,R.; Bohm,A.; Halperin,J.; Chorev,M.; Aktas,BH..  (2020)  New activators of eIF2α Kinase Heme-Regulated Inhibitor (HRI) with improved biophysical properties.,  187  [PMID:31881453] [10.1016/j.ejmech.2019.111973]

Source