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Compounds
ALA4647818

2-(4-(2-(3,4-Dimethoxyphenyl)-3-methyl-1H-indol-5-yl)piperidin-1-yl)-N-methylethan-1-amine

ID: ALA4647818

Chembl Id: CHEMBL4647818

PubChem CID: 58730880

Max Phase: Preclinical

Molecular Formula: C25H33N3O2

Molecular Weight: 407.56

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1

Standard InChI: InChI=1S/C25H33N3O2/c1-17-21-15-19(18-9-12-28(13-10-18)14-11-26-2)5-7-22(21)27-25(17)20-6-8-23(29-3)24(16-20)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3

Standard InChI Key: SPKQTQHGAWZQEL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4647818
2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

Associated Targets(Human)

TLR4 Tchem Toll-like receptor 4 (970 Activities)

Discover Target: TLR4

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

TLR3 Tbio Toll-like receptor 3 (331 Activities)

Discover Target: TLR3

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

TLR9 Tclin Toll-like receptor 9 (943 Activities)

Discover Target: TLR9

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

TLR7 Tclin Toll-like receptor 7 (2626 Activities)

Discover Target: TLR7

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

TLR8 Tchem Toll-like receptor 8 (1853 Activities)

Discover Target: TLR8

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 407.56	Molecular Weight (Monoisotopic): 407.2573	AlogP: 4.56	#Rotatable Bonds: 7
Polar Surface Area: 49.52	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 9.95	CX LogP: 3.96	CX LogD: 1.46
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.60	Np Likeness Score: -0.41

References

1. Mussari CP, Dodd DS, Sreekantha RK, Pasunoori L, Wan H, Posy SL, Critton D, Ruepp S, Subramanian M, Watson A, Davies P, Schieven GL, Salter-Cid LM, Srivastava R, Tagore DM, Dudhgaonkar S, Poss MA, Carter PH, Dyckman AJ.. (2020) Discovery of Potent and Orally Bioavailable Small Molecule Antagonists of Toll-like Receptors 7/8/9 (TLR7/8/9)., 11 (9): [PMID:32944143] [10.1021/acsmedchemlett.0c00264]
2. Sreekantha RK, Mussari CP, Dodd DS, Pasunoori L, Hegde S, Posy SL, Critton D, Ruepp S, Subramanian M, Salter-Cid LM, Tagore DM, Sarodaya S, Dudhgaonkar S, Poss MA, Schieven GL, Carter PH, Macor JE, Dyckman AJ.. (2022) Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8)., 13 (5.0): [PMID:35586440] [10.1021/acsmedchemlett.2c00049]

Source

Source(1):

Scientific Literature