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4-Methoxy-1-pentyl-1H-benzo[d]imidazol-2-amine ID: ALA3326934
Chembl Id: CHEMBL3326934
PubChem CID: 113393023
Max Phase: Preclinical
Molecular Formula: C13H19N3O
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c(OC)cccc21
Standard InChI: InChI=1S/C13H19N3O/c1-3-4-5-9-16-10-7-6-8-11(17-2)12(10)15-13(16)14/h6-8H,3-5,9H2,1-2H3,(H2,14,15)
Standard InChI Key: GURCNSWKBJSPQS-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 233.31Molecular Weight (Monoisotopic): 233.1528AlogP: 2.82#Rotatable Bonds: 5Polar Surface Area: 53.07Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.04CX LogP: 2.95CX LogD: 2.80Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.81Np Likeness Score: -0.75
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 ]
