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ID: ALA5086970
Max Phase: Preclinical
Molecular Formula: C46H62N2O10
Molecular Weight: 803.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
Standard InChI: InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38-,43-/m1/s1
Standard InChI Key: ZDBWLRLGUBSLPG-FFUXEPPCSA-N
Associated Targets(Human)
Peptidyl-prolyl cis-trans isomerase FKBP5 259 Activities
HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D5 receptor 1597 Activities
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Delta opioid receptor 15096 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H4 receptor 3997 Activities
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Kappa opioid receptor 16155 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Mu opioid receptor 19785 Activities
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Serotonin transporter 12625 Activities
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Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Casein kinase I delta 4546 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Peregrin 2217 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Bromodomain-containing protein 4 13122 Activities
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Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
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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 |
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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: 803.01 | Molecular Weight (Monoisotopic): 802.4404 | AlogP: 7.40 | #Rotatable Bonds: 18 |
| Polar Surface Area: 114.46 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 6.64 | CX LogP: 7.18 | CX LogD: 7.11 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.12 | Np Likeness Score: -0.43 |
References
| 1. SGC Frankfurt. (2022) Data for DCP probe SAFit2, [10.6019/CHEMBL5058648] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):