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Compounds
ALA1617007

DNDI1416976

ID: ALA1617007

Chembl Id: CHEMBL1617007

Cas Number: 48174-78-3

PubChem CID: 730769

Max Phase: Preclinical

Molecular Formula: C16H19N2+

Molecular Weight: 239.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: DNDI1416976 | 48174-78-3|4-[4-(dimethylamino)styryl]-n-methylpyridinium|4-(4-dimethylaminostyryl)-1-methylpyridinium|CHEBI:72542|N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline|4-[4-(dimethylamino)styryl]-1-methylpyridinium|4-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium|Pyridinium, 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-|MLS000533005|SMR000140443|4-{2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide|SCHEMBL1898080|CHEMBL1617007|BDBM39691|cid_533Show More⌵

Canonical SMILES: CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1

Standard InChI: InChI=1S/C16H19N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-13H,1-3H3/q+1

Standard InChI Key: WVKVDDALQQZUGC-UHFFFAOYSA-N

Alternative Forms

Alternative Forms:

ALA1617007
trans-4-[4-(Dimethylamino)styryl]-1-methylpyridinium iodide
Parent:

ALA1617007
4-[4-(Dimethylamino)styryl]-n-methylpyridinium

Associated Targets(Human)

MRC5 (9203 Activities)

Explore this target

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

SLC22A3 Tchem Solute carrier family 22 member 3 (143 Activities)

Discover Target: SLC22A3

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

HEK293 (82097 Activities)

Explore this target

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

Associated Targets(non-human)

Trypanosoma brucei brucei (13300 Activities)

Explore this target

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: 239.34	Molecular Weight (Monoisotopic): 239.1543	AlogP: 2.75	#Rotatable Bonds: 3
Polar Surface Area: 7.12	Molecular Species: NEUTRAL	HBA: 1	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 4.80	CX LogP: -0.74	CX LogD: -0.74
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.75	Np Likeness Score: -0.32

References

1. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269]
2. Gebauer L, Jensen O, Brockmöller J, Dücker C.. (2022) Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2., 65 (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075]

Source

Source(2):