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1-(4-ethylphenyl)-N-(3-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

ID: ALA3800312

Chembl Id: CHEMBL3800312

Cas Number: 866872-81-3

PubChem CID: 2150368

Max Phase: Preclinical

Molecular Formula: C18H17FN4O

Molecular Weight: 324.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1ccc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)cc1

Standard InChI: InChI=1S/C18H17FN4O/c1-3-13-7-9-16(10-8-13)23-12(2)17(21-22-23)18(24)20-15-6-4-5-14(19)11-15/h4-11H,3H2,1-2H3,(H,20,24)

Standard InChI Key: AKLCXEZHTYBKNZ-UHFFFAOYSA-N

Parent:

ALA3800312
1-(4-ethylphenyl)-N-(3-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

INS1 (2867 Activities)

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

Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

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

Ddit3 DNA damage-inducible transcript 3 protein (6 Activities)

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

Mus musculus (284745 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: 324.36	Molecular Weight (Monoisotopic): 324.1386	AlogP: 3.53	#Rotatable Bonds: 4
Polar Surface Area: 59.81	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.70	CX Basic pKa: ┄	CX LogP: 4.46	CX LogD: 4.46
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.80	Np Likeness Score: -2.60

1. Duan H, Arora D, Li Y, Setiadi H, Xu D, Lim HY, Wang W.. (2016) Identification of 1,2,3-triazole derivatives that protect pancreatic β cells against endoplasmic reticulum stress-mediated dysfunction and death through the inhibition of C/EBP-homologous protein expression., 24 (12): [PMID:27157393] [10.1016/j.bmc.2016.03.057]

Source(1):