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ID: ALA2441636
Max Phase: Preclinical
Molecular Formula: C22H33N3O2
Molecular Weight: 371.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1CCOCC1
Standard InChI: InChI=1S/C22H33N3O2/c1-16-14-19(24-11-7-20(15-24)25-10-3-4-17(25)2)5-6-21(16)23-22(26)18-8-12-27-13-9-18/h5-6,14,17-18,20H,3-4,7-13,15H2,1-2H3,(H,23,26)/t17-,20-/m0/s1
Standard InChI Key: RIVHKFKXQNJYDP-PXNSSMCTSA-N
Associated Targets(Human)
HERG 29587 Activities
Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Hepatocyte 2737 Activities
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Plasma 7708 Activities
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Sigma opioid receptor 6358 Activities
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Histamine H3 receptor 10389 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 328 Activities
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Cynomolgus monkey 4946 Activities
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Mus musculus 284745 Activities
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Salmonella typhimurium 15756 Activities
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Brain 4256 Activities
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Plasma 10718 Activities
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Brain 4203 Activities
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Plasma 6361 Activities
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Plasma 649 Activities
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Plasma 3 Activities
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Plasma 280 Activities
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Plasma 810 Activities
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Histamine H3 receptor 1015 Activities
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Histamine receptor H3 146 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
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Mechanisms of Action
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Properties
| Molecular Weight: 371.53 | Molecular Weight (Monoisotopic): 371.2573 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.84 | CX LogP: 3.04 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -1.54 |
References
| 1. Gao Z, Hurst WJ, Czechtizky W, Francon D, Griebel G, Nagorny R, Pichat P, Schwink L, Stengelin S, Hendrix JA, George PG.. (2013) Discovery of a potent, selective, and orally bioavailable histamine H3 receptor antagonist SAR110068 for the treatment of sleep-wake disorders., 23 (22): [PMID:24076172] [10.1016/j.bmcl.2013.09.006] |
Source
Source(1):