| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4276808
Max Phase: Preclinical
Molecular Formula: C25H27FN2O5
Molecular Weight: 454.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2OCC1CO
Standard InChI: InChI=1S/C25H27FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,16-17,29H,1,6-11,14-15H2
Standard InChI Key: POJKECCBFJBJQK-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
Dopamine D2 receptor 7893 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.50 | Molecular Weight (Monoisotopic): 454.1904 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 2.42 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -0.55 |
References
| 1. Rakesh KP, Shantharam CS, Sridhara MB, Manukumar HM, Qin HL.. (2017) Benzisoxazole: a privileged scaffold for medicinal chemistry., 8 (11): [PMID:30108720] [10.1039/C7MD00449D] |
Source
Source(1):