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4-Chloro-1-pentyl-1H-benzo[d]imidazol-2-amine ID: ALA3326936
Chembl Id: CHEMBL3326936
PubChem CID: 104836777
Max Phase: Preclinical
Molecular Formula: C12H16ClN3
Molecular Weight: 237.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c(Cl)cccc21
Standard InChI: InChI=1S/C12H16ClN3/c1-2-3-4-8-16-10-7-5-6-9(13)11(10)15-12(16)14/h5-7H,2-4,8H2,1H3,(H2,14,15)
Standard InChI Key: AOJXQGQTLKAMGY-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: 237.73Molecular Weight (Monoisotopic): 237.1033AlogP: 3.46#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: 6.88CX LogP: 3.71CX LogD: 3.60Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.83Np Likeness Score: -1.20
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 ]
