| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2151195
Max Phase: Preclinical
Molecular Formula: C18H21N3O
Molecular Weight: 295.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): A-688057
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H]1CCCN1CCc1cc2cc(-c3cn[nH]c3)ccc2o1
Standard InChI: InChI=1S/C18H21N3O/c1-13-3-2-7-21(13)8-6-17-10-15-9-14(4-5-18(15)22-17)16-11-19-20-12-16/h4-5,9-13H,2-3,6-8H2,1H3,(H,19,20)/t13-/m1/s1
Standard InChI Key: DATDVQKGDSNVRT-CYBMUJFWSA-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
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Canis familiaris 36305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rhesus monkey 3147 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 |
|---|
Properties
| Molecular Weight: 295.39 | Molecular Weight (Monoisotopic): 295.1685 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.06 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 2.83 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.92 |
References
| 1. 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):