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N-Methyl-5-(3-benzyloxy-5-nitro-1H-indazol-1-yl)-3-oxapentylamine ID: ALA3125051
Chembl Id: CHEMBL3125051
PubChem CID: 76314505
Max Phase: Preclinical
Molecular Formula: C19H22N4O4
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CNCCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
Standard InChI: InChI=1S/C19H22N4O4/c1-20-9-11-26-12-10-22-18-8-7-16(23(24)25)13-17(18)19(21-22)27-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14H2,1H3
Standard InChI Key: GVYZIIUWWXQVNG-UHFFFAOYSA-N
Associated Targets(non-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: 370.41Molecular Weight (Monoisotopic): 370.1641AlogP: 2.76#Rotatable Bonds: 10Polar Surface Area: 91.45Molecular Species: BASEHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.68CX LogP: 3.11CX LogD: 0.87Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.34Np Likeness Score: -1.40
References 1. Muro B, Reviriego F, Navarro P, Marín C, Ramírez-Macías I, Rosales MJ, Sánchez-Moreno M, Arán VJ.. (2014) New perspectives on the synthesis and antichagasic activity of 3-alkoxy-1-alkyl-5-nitroindazoles., 74 [PMID:24448422 ] [10.1016/j.ejmech.2013.12.025 ] 2. Fernando da Silva Santos-Júnior P, Rocha Silva L, José Quintans-Júnior L, Ferreira da Silva-Júnior E.. (2022) Nitro compounds against trypanosomatidae parasites: Heroes or villains?, 75 [PMID:36030001 ] [10.1016/j.bmcl.2022.128930 ]