The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-Nitro-1-pentyl-1H-benzoimidazol-2-ylamine ID: ALA3326945
Chembl Id: CHEMBL3326945
PubChem CID: 117889815
Max Phase: Preclinical
Molecular Formula: C12H16N4O2
Molecular Weight: 248.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCn1c(N)nc2c([N+](=O)[O-])cccc21
Standard InChI: InChI=1S/C12H16N4O2/c1-2-3-4-8-15-9-6-5-7-10(16(17)18)11(9)14-12(15)13/h5-7H,2-4,8H2,1H3,(H2,13,14)
Standard InChI Key: OSVBDIJRGAPFJE-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: 248.29Molecular Weight (Monoisotopic): 248.1273AlogP: 2.72#Rotatable Bonds: 5Polar Surface Area: 86.98Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.17CX LogP: 3.05CX LogD: 3.04Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.50Np Likeness Score: -1.19
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 ]
