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1-Pentyl-4-phenyl-1H-benzo[d]imidazol-2-amine ID: ALA3326941
Chembl Id: CHEMBL3326941
PubChem CID: 118711985
Max Phase: Preclinical
Molecular Formula: C18H21N3
Molecular Weight: 279.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c(-c3ccccc3)cccc21
Standard InChI: InChI=1S/C18H21N3/c1-2-3-7-13-21-16-12-8-11-15(17(16)20-18(21)19)14-9-5-4-6-10-14/h4-6,8-12H,2-3,7,13H2,1H3,(H2,19,20)
Standard InChI Key: OVXBJLOXTVMVGG-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: 279.39Molecular Weight (Monoisotopic): 279.1735AlogP: 4.48#Rotatable Bonds: 5Polar Surface Area: 43.84Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.40CX LogP: 4.75CX LogD: 4.47Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.70Np Likeness Score: -0.66
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 ]
