| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401931
Max Phase: Preclinical
Molecular Formula: C26H27ClN2O4
Molecular Weight: 430.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c3cccc(CN4CCN(c5ccccc5OC)CC4)c3oc2c1.Cl
Standard InChI: InChI=1S/C26H26N2O4.ClH/c1-30-19-10-11-20-24(16-19)32-26-18(6-5-7-21(26)25(20)29)17-27-12-14-28(15-13-27)22-8-3-4-9-23(22)31-2;/h3-11,16H,12-15,17H2,1-2H3;1H
Standard InChI Key: SVYBDDOLOQRJPO-UHFFFAOYSA-N
Associated Targets(Human)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 430.50 | Molecular Weight (Monoisotopic): 430.1893 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 4.32 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.64 |
References
| 1. Waszkielewicz AM, Gunia A, Szkaradek N, Pytka K, Siwek A, Satała G, Bojarski AJ, Szneler E, Marona H.. (2013) Synthesis and evaluation of pharmacological properties of some new xanthone derivatives with piperazine moiety., 23 (15): [PMID:23787101] [10.1016/j.bmcl.2013.05.062] |
| 2. 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):