2-(4-(2-Butylbenzofuran-3-carbonyl)-2,6-diiodophenoxy)-N,N,N-trimethylethanaminium iodide

ID: ALA4126240

Chembl Id: CHEMBL4126240

PubChem CID: 70702119

Max Phase: Preclinical

Molecular Formula: C24H28I3NO3

Molecular Weight: 632.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1.[I-]

Standard InChI:  InChI=1S/C24H28I2NO3.HI/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4;/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  SRDQHWJSLLOESX-UHFFFAOYSA-M

Associated Targets(Human)

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM7A Tchem Lysine-specific demethylase 7 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PHF2 Tbio Lysine-specific demethylase PHF2 (16 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: 632.30Molecular Weight (Monoisotopic): 632.0153AlogP: 6.30#Rotatable Bonds: 9
Polar Surface Area: 39.44Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 2.76CX LogD: 2.76
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.16Np Likeness Score: 0.22

References

1. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A..  (2018)  Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases.,  26  (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030]
2. Teske KA, Hadden MK..  (2017)  Methyllysine binding domains: Structural insight and small molecule probe development.,  136  [PMID:28478342] [10.1016/j.ejmech.2017.04.047]

Source