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2-(1H-Indol-3-yl)-N-(4-phenoxybenzyl)ethanamine

ID: ALA3787319

Chembl Id: CHEMBL3787319

PubChem CID: 85706963

Max Phase: Preclinical

Molecular Formula: C23H22N2O

Molecular Weight: 342.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: c1ccc(Oc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1

Standard InChI: InChI=1S/C23H22N2O/c1-2-6-20(7-3-1)26-21-12-10-18(11-13-21)16-24-15-14-19-17-25-23-9-5-4-8-22(19)23/h1-13,17,24-25H,14-16H2

Standard InChI Key: NTJSXZMZJOFXBE-UHFFFAOYSA-N

Parent:

ALA3787319
2-(1H-indol-3-yl)-N-[(4-phenoxyphenyl)methyl]ethanamine

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (58 Activities)

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

Trpv1 Transient receptor potential cation channel subfamily V member 1 (45 Activities)

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

Trpm8 Transient receptor potential cation channel subfamily M member 8 (202 Activities)

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

Candida albicans (78123 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: 342.44	Molecular Weight (Monoisotopic): 342.1732	AlogP: 5.29	#Rotatable Bonds: 7
Polar Surface Area: 37.05	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 9.62	CX LogP: 5.14	CX LogD: 2.96
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.45	Np Likeness Score: -0.57

1. Bertamino A, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Soldovieri MV, Iraci N, Fernandez Carvajal A, de la Torre-Martinez R, Ferrer-Montiel A, Gonzalez Muniz R, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I.. (2016) Tryptamine-Based Derivatives as Transient Receptor Potential Melastatin Type 8 (TRPM8) Channel Modulators., 59 (5): [PMID:26847872] [10.1021/acs.jmedchem.5b01914]
2. Pandolfi F, D'Acierno F, Bortolami M, De Vita D, Gallo F, De Meo A, Di Santo R, Costi R, Simonetti G, Scipione L.. (2019) Searching for new agents active against Candida albicans biofilm: A series of indole derivatives, design, synthesis and biological evaluation., 165 [PMID:30660829] [10.1016/j.ejmech.2019.01.012]

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