| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4458531
Max Phase: Preclinical
Molecular Formula: C20H23Cl3N2O3
Molecular Weight: 372.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O=c1c2ccc(Cl)cc2oc2c(CN3CCN(CCO)CC3)cccc12
Standard InChI: InChI=1S/C20H21ClN2O3.2ClH/c21-15-4-5-16-18(12-15)26-20-14(2-1-3-17(20)19(16)25)13-23-8-6-22(7-9-23)10-11-24;;/h1-5,12,24H,6-11,13H2;2*1H
Standard InChI Key: DDIIGGIJNHSMAQ-UHFFFAOYSA-N
Associated Targets(non-human)
Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 372.85 | Molecular Weight (Monoisotopic): 372.1241 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.78 | CX LogP: 2.66 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.62 |
References
| 1. Żelaszczyk D, Jakubczyk M, Pytka K, Rapacz A, Walczak M, Janiszewska P, Pańczyk K, Żmudzki P, Słoczyńska K, Marona H, Waszkielewicz AM.. (2019) Design, synthesis and evaluation of activity and pharmacokinetic profile of new derivatives of xanthone and piperazine in the central nervous system., 29 (21): [PMID:31537425] [10.1016/j.bmcl.2019.126679] |
Source
Source(1):