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4-Benzyl-1-pentyl-1H-benzo[d]imidazol-2-amine ID: ALA3326942
Chembl Id: CHEMBL3326942
PubChem CID: 117907988
Max Phase: Preclinical
Molecular Formula: C19H23N3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c(Cc3ccccc3)cccc21
Standard InChI: InChI=1S/C19H23N3/c1-2-3-7-13-22-17-12-8-11-16(18(17)21-19(22)20)14-15-9-5-4-6-10-15/h4-6,8-12H,2-3,7,13-14H2,1H3,(H2,20,21)
Standard InChI Key: JTMOZOHDJWBSNT-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: 293.41Molecular Weight (Monoisotopic): 293.1892AlogP: 4.40#Rotatable Bonds: 6Polar Surface Area: 43.84Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.78CX LogP: 5.20CX LogD: 4.71Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.68Np Likeness Score: -0.51
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 ]
