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ID: ALA4293194
Max Phase: Preclinical
Molecular Formula: C25H23NO3
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(c1cccc2ccccc12)c1cn(CC2CCOCC2)c2ccc(O)cc12
Standard InChI: InChI=1S/C25H23NO3/c27-19-8-9-24-22(14-19)23(16-26(24)15-17-10-12-29-13-11-17)25(28)21-7-3-5-18-4-1-2-6-20(18)21/h1-9,14,16-17,27H,10-13,15H2
Standard InChI Key: USRUTFMMGDBKMJ-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: 385.46Molecular Weight (Monoisotopic): 385.1678AlogP: 5.16#Rotatable Bonds: 4Polar Surface Area: 51.46Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.11CX Basic pKa: CX LogP: 4.86CX LogD: 4.85Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.49Np Likeness Score: -0.50
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 ]
