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ID: ALA3210843
Max Phase: Preclinical
Molecular Formula: C22H31IN2O2
Molecular Weight: 355.50
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC[N+](C)(CC)CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1.[I-]
Standard InChI: InChI=1S/C22H30N2O2.HI/c1-4-24(3,5-2)18-12-17-21(23-26)22(25,19-13-8-6-9-14-19)20-15-10-7-11-16-20;/h6-11,13-16,25H,4-5,12,17-18H2,1-3H3;1H/b23-21-;
Standard InChI Key: UWEOQGBQZLXXFI-VZXGSGAOSA-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: 355.50Molecular Weight (Monoisotopic): 355.2380AlogP: 4.02#Rotatable Bonds: 9Polar Surface Area: 52.82Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 6.80CX Basic pKa: 1.17CX LogP: -0.13CX LogD: 1.79Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.31Np Likeness Score: 0.07
References 1. PubChem BioAssay data set,
