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1-Pentyl-4-(trifluoromethyl)-1H-benzo[d]imidazol-2-amine ID: ALA3326937
Chembl Id: CHEMBL3326937
PubChem CID: 117908191
Max Phase: Preclinical
Molecular Formula: C13H16F3N3
Molecular Weight: 271.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c(C(F)(F)F)cccc21
Standard InChI: InChI=1S/C13H16F3N3/c1-2-3-4-8-19-10-7-5-6-9(13(14,15)16)11(10)18-12(19)17/h5-7H,2-4,8H2,1H3,(H2,17,18)
Standard InChI Key: IIGAHOVZPBLFRR-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: 271.29Molecular Weight (Monoisotopic): 271.1296AlogP: 3.83#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: 6.79CX LogP: 3.98CX LogD: 3.89Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -1.10
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 ]
