SID85786749

ID: ALA1413386

Chembl Id: CHEMBL1413386

PubChem CID: 44483175

Max Phase: Preclinical

Molecular Formula: C17H17ClF3NO3

Molecular Weight: 261.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCc2ccccc2Cl)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H16ClNO.C2HF3O2/c1-18-14-8-6-12(7-9-14)10-17-11-13-4-2-3-5-15(13)16;3-2(4,5)1(6)7/h2-9,17H,10-11H2,1H3;(H,6,7)

Standard InChI Key:  FBYJCIHOOOUAIY-UHFFFAOYSA-N

Associated Targets(non-human)

Kcnj2 Inward rectifier potassium channel 2 (11 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: 261.75Molecular Weight (Monoisotopic): 261.0920AlogP: 3.64#Rotatable Bonds: 5
Polar Surface Area: 21.26Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.70CX LogP: 3.70CX LogD: 3.23
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.89Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):