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ID: ALA4284943
Max Phase: Preclinical
Molecular Formula: C22H23NO4
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)cc1
Standard InChI: InChI=1S/C22H23NO4/c1-26-18-5-2-16(3-6-18)22(25)20-14-23(13-15-8-10-27-11-9-15)21-7-4-17(24)12-19(20)21/h2-7,12,14-15,24H,8-11,13H2,1H3
Standard InChI Key: UGFTVZGGGIPQOQ-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: 365.43Molecular Weight (Monoisotopic): 365.1627AlogP: 4.01#Rotatable Bonds: 5Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.11CX Basic pKa: CX LogP: 3.72CX LogD: 3.71Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.69Np Likeness Score: -0.49
References 1. Cooper AG, MacDonald C, Glass M, Hook S, Tyndall JDA, Vernall AJ.. (2018) Alkyl indole-based cannabinoid type 2 receptor tools: Exploration of linker and fluorophore attachment., 145 [PMID:29407590 ] [10.1016/j.ejmech.2017.11.076 ]
