| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA417951
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O
Molecular Weight: 382.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCC(c1ccc(Cl)cc1)c1ccccn1)C(=O)CCc1c[nH]cn1
Standard InChI: InChI=1S/C21H23ClN4O/c1-26(21(27)10-9-18-14-23-15-25-18)13-11-19(20-4-2-3-12-24-20)16-5-7-17(22)8-6-16/h2-8,12,14-15,19H,9-11,13H2,1H3,(H,23,25)
Standard InChI Key: ZRAKLIBDXCYNGY-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: 382.89 | Molecular Weight (Monoisotopic): 382.1560 | AlogP: 4.07 | #Rotatable Bonds: 8 |
| 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: 13.11 | CX Basic pKa: 6.57 | CX LogP: 2.85 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.25 |
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):