SID14721186

ID: ALA1586984

Chembl Id: CHEMBL1586984

PubChem CID: 2897814

Max Phase: Preclinical

Molecular Formula: C15H14FNO2

Molecular Weight: 259.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(C(=O)Nc1ccc(F)cc1)c1ccccc1

Standard InChI:  InChI=1S/C15H14FNO2/c1-19-14(11-5-3-2-4-6-11)15(18)17-13-9-7-12(16)8-10-13/h2-10,14H,1H3,(H,17,18)

Standard InChI Key:  ZGEBAJNWJOEVDJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Impa1 Inositol monophosphatase 1 (16203 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

Calculated Properties

Molecular Weight: 259.28Molecular Weight (Monoisotopic): 259.1009AlogP: 3.15#Rotatable Bonds: 4
Polar Surface Area: 38.33Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.88CX Basic pKa: CX LogP: 3.12CX LogD: 3.12
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.92Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):