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5-Methyl-1-pentyl-1H-benzo[d]imidazol-2-amine ID: ALA3326931
Chembl Id: CHEMBL3326931
PubChem CID: 43661477
Max Phase: Preclinical
Molecular Formula: C13H19N3
Molecular Weight: 217.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2cc(C)ccc21
Standard InChI: InChI=1S/C13H19N3/c1-3-4-5-8-16-12-7-6-10(2)9-11(12)15-13(16)14/h6-7,9H,3-5,8H2,1-2H3,(H2,14,15)
Standard InChI Key: VXMUSEXRAMMOOD-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: 217.32Molecular Weight (Monoisotopic): 217.1579AlogP: 3.12#Rotatable Bonds: 4Polar Surface Area: 43.84Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.10CX LogP: 3.62CX LogD: 2.92Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.80Np Likeness Score: -1.32
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 ]
