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Compounds
ALA1726557

SID89855918

ID: ALA1726557

Chembl Id: CHEMBL1726557

PubChem CID: 44825877

Max Phase: Preclinical

Molecular Formula: C18H19NO

Molecular Weight: 265.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1

Standard InChI: InChI=1S/C18H19NO/c1-20-15-5-2-12(3-6-15)13-4-7-16-14-8-9-19-18(11-14)17(16)10-13/h2-7,10,14,18-19H,8-9,11H2,1H3

Standard InChI Key: GZBXRKDEAZGMBQ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1726557
5-(4-Methoxyphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

bioA Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (298 Activities)

Discover Target: bioA

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: 265.36	Molecular Weight (Monoisotopic): 265.1467	AlogP: 3.88	#Rotatable Bonds: 2
Polar Surface Area: 21.26	Molecular Species: BASE	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.39	CX LogP: 3.38	CX LogD: 1.41
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.89	Np Likeness Score: 0.61

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays