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N-(3,4-dimethoxyphenethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide

ID: ALA4084233

Chembl Id: CHEMBL4084233

PubChem CID: 9246118

Max Phase: Preclinical

Molecular Formula: C19H21NO5

Molecular Weight: 343.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1OC

Standard InChI: InChI=1S/C19H21NO5/c1-22-15-5-3-13(11-17(15)23-2)7-8-20-19(21)14-4-6-16-18(12-14)25-10-9-24-16/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)

Standard InChI Key: KVRGUHSAVLJIPN-UHFFFAOYSA-N

Parent:

ALA4084233
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

INS1 (2867 Activities)

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

Eif2ak3 Eukaryotic translation initiation factor 2-alpha kinase 3 (10 Activities)

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

Atf6 Cyclic AMP-dependent transcription factor ATF-6 alpha (16 Activities)

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

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

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

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

Molecular Weight: 343.38	Molecular Weight (Monoisotopic): 343.1420	AlogP: 2.45	#Rotatable Bonds: 6
Polar Surface Area: 66.02	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.26	CX LogD: 2.26
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.87	Np Likeness Score: -0.66

1. Duan H, Li Y, Arora D, Xu D, Lim HY, Wang W.. (2017) Discovery of a Benzamide Derivative That Protects Pancreatic β-Cells against Endoplasmic Reticulum Stress., 60 (14): [PMID:28696115] [10.1021/acs.jmedchem.7b00435]

Source(1):