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ID: ALA2401934
Max Phase: Preclinical
Molecular Formula: C26H27ClN2O4
Molecular Weight: 430.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1.Cl
Standard InChI: InChI=1S/C26H26N2O4.ClH/c1-30-19-8-9-20-25(16-19)32-23-10-7-18(15-21(23)26(20)29)17-27-11-13-28(14-12-27)22-5-3-4-6-24(22)31-2;/h3-10,15-16H,11-14,17H2,1-2H3;1H
Standard InChI Key: AXFJMHXYBNQVLB-UHFFFAOYSA-N
Associated Targets(Human)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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Associated Targets(non-human)
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)
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Mus musculus (284745 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 |
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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: 6.20 | CX LogP: 4.32 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.77 |
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):