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4-(8-Nitroisoquinolin-5-yl)morpholine ID: ALA327574
Max Phase: Preclinical
Molecular Formula: C13H13N3O3
Molecular Weight: 259.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12
Standard InChI: InChI=1S/C13H13N3O3/c17-16(18)13-2-1-12(15-5-7-19-8-6-15)10-3-4-14-9-11(10)13/h1-4,9H,5-8H2
Standard InChI Key: PRCWJPDIULCBKW-UHFFFAOYSA-N
Associated Targets(Human) 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
Properties Molecular Weight: 259.26Molecular Weight (Monoisotopic): 259.0957AlogP: 1.98#Rotatable Bonds: 2Polar Surface Area: 68.50Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.38CX LogP: 1.57CX LogD: 1.57Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.61Np Likeness Score: -1.72
References 1. Srivastava SK, Chauhan P, Agarwal S, Bhaduri A, Singh S, Fatma N, Chatterjee R, Bose C, Srivastava V. (1996) Syntheses and antifilarial profile of 5-amino and 5,8-diamino-isoquinoline derivatives: A new class of antifilarial agents, 6 (22): [10.1016/S0960-894X(96)00458-1 ] 2. PubChem BioAssay data set,
