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Compounds
ALA1403559

SID24780456

ID: ALA1403559

Chembl Id: CHEMBL1403559

PubChem CID: 1096545

Max Phase: Preclinical

Molecular Formula: C20H20N4O4

Molecular Weight: 380.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1C

Standard InChI: InChI=1S/C20H20N4O4/c1-12-4-5-14(6-13(12)2)17-10-22-20(23(17)3)21-9-15-7-18-19(28-11-27-18)8-16(15)24(25)26/h4-8,10H,9,11H2,1-3H3,(H,21,22)

Standard InChI Key: LMYSVGPLAPMHJN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1403559
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine

Associated Targets(Human)

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

HepG2 (196354 Activities)

Explore this target

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

RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

Discover Target: RACGAP1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 380.40	Molecular Weight (Monoisotopic): 380.1485	AlogP: 3.95	#Rotatable Bonds: 5
Polar Surface Area: 91.45	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.47	CX Basic pKa: 7.27	CX LogP: 4.12	CX LogD: 3.90
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.53	Np Likeness Score: -1.29

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays