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Compounds
ALA3326946

1-Pentyl-1H-benzoimidazole-2,4-diamine

ID: ALA3326946

Chembl Id: CHEMBL3326946

PubChem CID: 117889806

Max Phase: Preclinical

Molecular Formula: C12H18N4

Molecular Weight: 218.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCn1c(N)nc2c(N)cccc21

Standard InChI: InChI=1S/C12H18N4/c1-2-3-4-8-16-10-7-5-6-9(13)11(10)15-12(16)14/h5-7H,2-4,8,13H2,1H3,(H2,14,15)

Standard InChI Key: RSUQBVCZDZWGIK-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3326946
1-Pentylbenzimidazole-2,4-diamine

Associated Targets(Human)

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

TLR2 Tchem Toll-like receptor 2 (975 Activities)

Discover Target: TLR2

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

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

TLR5 Tchem Toll-like receptor 5 (190 Activities)

Discover Target: TLR5

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

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

NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)

Discover Target: NOD1

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

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)

Discover Target: NOD2

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: Small molecule	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: 218.30	Molecular Weight (Monoisotopic): 218.1531	AlogP: 2.39	#Rotatable Bonds: 4
Polar Surface Area: 69.86	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.29	CX LogP: 2.28	CX LogD: 1.44
Aromatic Rings: 2	Heavy Atoms: 16	QED Weighted: 0.61	Np Likeness Score: -0.73

References

1. Beesu M, Malladi SS, Fox LM, Jones CD, Dixit A, David SA.. (2014) Human Toll-like receptor 8-selective agonistic activities in 1-alkyl-1H-benzimidazol-2-amines., 57 (17): [PMID:25102141] [10.1021/jm500701q]

Source

Source(1):

Scientific Literature