SID85786746

ID: ALA1354536

Chembl Id: CHEMBL1354536

PubChem CID: 44483171

Max Phase: Preclinical

Molecular Formula: C17H16Cl2F3NO3

Molecular Weight: 296.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCc2ccc(Cl)cc2Cl)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H15Cl2NO.C2HF3O2/c1-19-14-6-2-11(3-7-14)9-18-10-12-4-5-13(16)8-15(12)17;3-2(4,5)1(6)7/h2-8,18H,9-10H2,1H3;(H,6,7)

Standard InChI Key:  MBINTGLRRVUAQR-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: 296.20Molecular Weight (Monoisotopic): 295.0531AlogP: 4.29#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: 7.58CX LogP: 4.31CX LogD: 3.91
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.89Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

Source

Source(1):