| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA248155
Max Phase: Preclinical
Molecular Formula: C24H24N2
Molecular Weight: 340.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
Standard InChI: InChI=1S/C24H24N2/c1-18-3-2-13-26(18)14-12-19-4-9-24-16-23(11-10-22(24)15-19)21-7-5-20(17-25)6-8-21/h4-11,15-16,18H,2-3,12-14H2,1H3/t18-/m1/s1
Standard InChI Key: AULXVGJBLMFJCV-GOSISDBHSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Histamine H3 receptor 2579 Activities
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 340.47 | Molecular Weight (Monoisotopic): 340.1939 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.03 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.04 | CX LogP: 5.52 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.89 |
References
| 1. Black LA, Nersesian DL, Sharma P, Ku YY, Bennani YL, Marsh KC, Miller TR, Esbenshade TA, Hancock AA, Cowart M.. (2007) 4-[6-(2-Aminoethyl)naphthalen-2-yl]benzonitriles are potent histamine H3 receptor antagonists with high CNS penetration., 17 (5): [PMID:17169555] [10.1016/j.bmcl.2006.11.073] |
| 2. Berlin M, Boyce CW, Ruiz Mde L.. (2011) Histamine H3 receptor as a drug discovery target., 54 (1): [PMID:21062081] [10.1021/jm100064d] |
Source
Source(1):