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2-([1,1'-Biphenyl]-4-yl)-N-(2-(1-methyl-1H-indol-3-yl)ethyl)-ethanamine

ID: ALA3785822

Chembl Id: CHEMBL3785822

PubChem CID: 127033911

Max Phase: Preclinical

Molecular Formula: C25H26N2

Molecular Weight: 354.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1cc(CCNCCc2ccc(-c3ccccc3)cc2)c2ccccc21

Standard InChI: InChI=1S/C25H26N2/c1-27-19-23(24-9-5-6-10-25(24)27)16-18-26-17-15-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-14,19,26H,15-18H2,1H3

Standard InChI Key: GZHVZVLFPFEPQR-UHFFFAOYSA-N

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

Human betaherpesvirus 5 (5122 Activities)

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

Human alphaherpesvirus 1 (11089 Activities)

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

Human alphaherpesvirus 2 (4932 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: 354.50	Molecular Weight (Monoisotopic): 354.2096	AlogP: 5.22	#Rotatable Bonds: 7
Polar Surface Area: 16.96	Molecular Species: BASE	HBA: 2	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 10.42	CX LogP: 5.80	CX LogD: 2.99
Aromatic Rings: 4	Heavy Atoms: 27	QED Weighted: 0.45	Np Likeness Score: -0.56

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. Musella S, di Sarno V, Ciaglia T, Sala M, Spensiero A, Scala MC, Ostacolo C, Andrei G, Balzarini J, Snoeck R, Novellino E, Campiglia P, Bertamino A, Gomez-Monterrey IM.. (2016) Identification of an indol-based derivative as potent and selective varicella zoster virus (VZV) inhibitor., 124 [PMID:27639368] [10.1016/j.ejmech.2016.09.014]

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