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2-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-ethanol

ID: ALA141933

Chembl Id: CHEMBL141933

PubChem CID: 10640204

Max Phase: Preclinical

Molecular Formula: C16H15ClN4O2

Molecular Weight: 330.78

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1

Standard InChI: InChI=1S/C16H15ClN4O2/c17-14-3-1-2-12(10-14)11-23-15-6-4-13(5-7-15)16-18-20-21(19-16)8-9-22/h1-7,10,22H,8-9,11H2

Standard InChI Key: QJBIOEMCLRCGAK-UHFFFAOYSA-N

Parent:

ALA141933
2-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-ethanol

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

Maoa Monoamine oxidase A (2058 Activities)

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

Maob Monoamine oxidase B (2209 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: 330.78	Molecular Weight (Monoisotopic): 330.0884	AlogP: 2.56	#Rotatable Bonds: 6
Polar Surface Area: 73.06	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.59	CX LogD: 3.59
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.75	Np Likeness Score: -1.97

1. Lebreton L, Curet O, Gueddari S, Mazouz F, Bernard S, Burstein C, Milcent R.. (1995) Selective and potent monoamine oxidase type B inhibitors: 2-substituted 5-aryltetrazole derivatives., 38 (24): [PMID:7490728] [10.1021/jm00024a006]
2. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

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