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1,4-diphenyl-1H-1,2,3-triazole

ID: ALA1269718

Chembl Id: CHEMBL1269718

Cas Number: 13148-78-2

PubChem CID: 281057

Max Phase: Preclinical

Molecular Formula: C14H11N3

Molecular Weight: 221.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: c1ccc(-c2cn(-c3ccccc3)nn2)cc1

Standard InChI: InChI=1S/C14H11N3/c1-3-7-12(8-4-1)14-11-17(16-15-14)13-9-5-2-6-10-13/h1-11H

Standard InChI Key: UIXYUQXWIFEYBN-UHFFFAOYSA-N

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

AR Tclin Androgen Receptor (11781 Activities)

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

Scn8a Sodium channel protein type VIII alpha subunit (53 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: 221.26	Molecular Weight (Monoisotopic): 221.0953	AlogP: 2.93	#Rotatable Bonds: 2
Polar Surface Area: 30.71	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.71	CX LogD: 3.71
Aromatic Rings: 3	Heavy Atoms: 17	QED Weighted: 0.67	Np Likeness Score: -1.81

1. Jia Z, Zhu Q.. (2010) 'Click' assembly of selective inhibitors for MAO-A., 20 (21): [PMID:20843688] [10.1016/j.bmcl.2010.08.104]
2. Rivara M, Patel MK, Amori L, Zuliani V.. (2012) Inhibition of NaV1.6 sodium channel currents by a novel series of 1,4-disubstituted-triazole derivatives obtained via copper-catalyzed click chemistry., 22 (20): [PMID:22981330] [10.1016/j.bmcl.2012.08.067]
3. Altimari JM, Niranjan B, Risbridger GP, Schweiker SS, Lohning AE, Henderson LC.. (2014) Preliminary investigations into triazole derived androgen receptor antagonists., 22 (9): [PMID:24726305] [10.1016/j.bmc.2014.03.018]

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