| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4466132
Max Phase: Preclinical
Molecular Formula: C29H44N2O2
Molecular Weight: 452.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1CC[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
Standard InChI: InChI=1S/C29H44N2O2/c1-4-30-28(32)26-13-15-29(3)14-12-24-23-11-9-22(19-21(23)8-10-25(24)27(26)29)33-18-6-17-31-16-5-7-20(31)2/h9,11,19-20,24-27H,4-8,10,12-18H2,1-3H3,(H,30,32)/t20-,24-,25-,26+,27-,29-/m1/s1
Standard InChI Key: BNBNRRZULRWOQK-GIKUPPRISA-N
Associated Targets(Human)
HRH3 Tclin Histamine H3 receptor (10389 Activities)
KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Hrh3 Histamine H3 receptor (2579 Activities)
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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)
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Rattus norvegicus (775804 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: 452.68 | Molecular Weight (Monoisotopic): 452.3403 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 5.02 | CX LogD: 2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: 0.07 |
References
| 1. Ledneczki I, Némethy Z, Tapolcsányi P, Éles J, Greiner I, Gábor E, Varga B, Balázs O, Román V, Lévay G, Mahó S.. (2019) Discovery of novel steroidal histamine H3 receptor antagonists/inverse agonists. Part 2. Versatile steroidal carboxamide derivatives., 29 (20): [PMID:31492518] [10.1016/j.bmcl.2019.126643] |
Source
Source(1):