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ID: ALA4287330
Max Phase: Preclinical
Molecular Formula: C25H29NO4
Molecular Weight: 407.51
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCOc1ccc2c(c1)c(C(=O)c1ccc(OC)cc1)cn2CC1CCOCC1
Standard InChI: InChI=1S/C25H29NO4/c1-3-12-30-21-8-9-24-22(15-21)23(17-26(24)16-18-10-13-29-14-11-18)25(27)19-4-6-20(28-2)7-5-19/h4-9,15,17-18H,3,10-14,16H2,1-2H3
Standard InChI Key: HASICPCOVYESAH-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: 407.51Molecular Weight (Monoisotopic): 407.2097AlogP: 5.10#Rotatable Bonds: 8Polar Surface Area: 49.69Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: CX LogP: 4.74CX LogD: 4.74Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -0.85
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 ]
