ID: ALA1906369

Max Phase: Preclinical

Molecular Formula: C14H11BF3KO2

Molecular Weight: 279.05

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=Cc1cc(OCc2ccccc2)ccc1[B-](F)(F)F.[K+]

Standard InChI:  InChI=1S/C14H11BF3O2.K/c16-15(17,18)14-7-6-13(8-12(14)9-19)20-10-11-4-2-1-3-5-11;/h1-9H,10H2;/q-1;+1

Standard InChI Key:  CCIFWQLVNQLNHB-UHFFFAOYSA-N

Associated Targets(Human)

Vitamin D receptor 26531 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mothers against decapentaplegic homolog 3 68039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

78 kDa glucose-regulated protein 3319 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Geminin 128009 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glucagon-like peptide 1 receptor 111429 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

TAR DNA-binding protein 43 40113 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-synuclein 10960 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fibroblast growth factor 22 464 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Parathyroid hormone receptor 47172 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Latent membrane protein 1 726 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATP-dependent Clp protease proteolytic subunit 20705 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

Properties

Molecular Weight: 279.05Molecular Weight (Monoisotopic): 279.0810AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. PubChem BioAssay data set, 

Source

Source(1):