| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA61437
Max Phase: Preclinical
Molecular Formula: C22H25ClN4O
Molecular Weight: 396.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCCc1c[nH]cn1)C(=O)CC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C22H25ClN4O/c1-27(13-5-3-6-19-15-24-16-26-19)22(28)14-20(21-7-2-4-12-25-21)17-8-10-18(23)11-9-17/h2,4,7-12,15-16,20H,3,5-6,13-14H2,1H3,(H,24,26)
Standard InChI Key: ZXXVRXKRXSJBCZ-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 251 Activities
Histamine H3 receptor 1015 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: 396.92 | Molecular Weight (Monoisotopic): 396.1717 | AlogP: 4.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 3.29 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.12 |
References
| 1. Aslanian R, Mutahi Mw, Shih NY, Piwinski JJ, West R, Williams SM, She S, Wu RL, Hey JA.. (2003) Identification of a dual histamine H1/H3 receptor ligand based on the H1 antagonist chlorpheniramine., 13 (12): [PMID:12781173] [10.1016/s0960-894x(03)00357-3] |
Source
Source(1):