ID: ALA4458347

Max Phase: Preclinical

Molecular Formula: C16H24BrNO3

Molecular Weight: 277.36

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Br.CO[C@H]1CCC2CCN3CCC4=C(CC(=O)OC4)[C@]23C1

Standard InChI:  InChI=1S/C16H23NO3.BrH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h12-13H,2-10H2,1H3;1H/t12?,13-,16-;/m0./s1

Standard InChI Key:  ZQXZOPIVAOSMEO-WDXUOIDCSA-N

Associated Targets(Human)

Potassium channel subfamily K member 9 192 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

Properties

Molecular Weight: 277.36Molecular Weight (Monoisotopic): 277.1678AlogP: 1.89#Rotatable Bonds: 1
Polar Surface Area: 38.77Molecular Species: BASEHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.13CX LogP: 0.63CX LogD: -2.03
Aromatic Rings: 0Heavy Atoms: 20QED Weighted: 0.54Np Likeness Score: 2.03

References

1. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D..  (2019)  TASK Channels Pharmacology: New Challenges in Drug Design.,  62  (22): [PMID:31260312] [10.1021/acs.jmedchem.9b00248]

Source