SID85786750

ID: ALA1334998

Chembl Id: CHEMBL1334998

PubChem CID: 44483176

Max Phase: Preclinical

Molecular Formula: C18H20F3NO3

Molecular Weight: 241.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCc2ccccc2C)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H19NO.C2HF3O2/c1-13-5-3-4-6-15(13)12-17-11-14-7-9-16(18-2)10-8-14;3-2(4,5)1(6)7/h3-10,17H,11-12H2,1-2H3;(H,6,7)

Standard InChI Key:  UAVXTKACJZPNRN-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: 241.33Molecular Weight (Monoisotopic): 241.1467AlogP: 3.29#Rotatable Bonds: 5
Polar Surface Area: 21.26Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.51CX LogP: 3.61CX LogD: 2.47
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

Source

Source(1):