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)

Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania infantum (5912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
J774.2 (197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 370.41Molecular Weight (Monoisotopic): 370.1641AlogP: 2.76#Rotatable Bonds: 10
Polar 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: 0.87
Aromatic 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]

Source