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Compounds
ALA4302131

2-(4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodophenoxy)-N,N,N-trimethylethan-1-aminium

ID: ALA4302131

Chembl Id: CHEMBL4302131

PubChem CID: 70702120

Max Phase: Preclinical

Molecular Formula: C24H28I2NO3+

Molecular Weight: 632.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C24H28I2NO3/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/q+1

Standard InChI Key: CPUKLBDTNMMBMC-UHFFFAOYSA-N

Alternative Forms

Alternative Forms:

ALA4302131
2-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-trimethylazanium;iodide
Parent:

ALA4302131
2-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-trimethylazanium

Associated Targets(Human)

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)

Discover Target: KDM5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 632.30	Molecular Weight (Monoisotopic): 632.0153	AlogP: 6.30	#Rotatable Bonds: 9
Polar Surface Area: 39.44	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.76	CX LogD: 2.76
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.16	Np Likeness Score: 0.22

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J.. (2022) Recent Advances with KDM4 Inhibitors and Potential Applications., 65 (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

Scientific Literature