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ID: ALA1870867
Max Phase: Preclinical
Molecular Formula: C17H24ClN3O3
Molecular Weight: 290.84
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCCCC(Cl)(Cn1ccnc1)c1ccccc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C17H23ClN2.HNO3/c1-2-3-4-8-11-17(18,14-20-13-12-19-15-20)16-9-6-5-7-10-16;2-1(3)4/h5-7,9-10,12-13,15H,2-4,8,11,14H2,1H3;(H,2,3,4)
Standard InChI Key: JAPJEKLDUNGDQA-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: 290.84Molecular Weight (Monoisotopic): 290.1550AlogP: 4.99#Rotatable Bonds: 8Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.49CX LogP: 5.11CX LogD: 5.07Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.49Np Likeness Score: -0.64
References 1. PubChem BioAssay data set,
