| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA58973
Max Phase: Preclinical
Molecular Formula: C23H29ClN4
Molecular Weight: 396.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C23H29ClN4/c1-28(15-6-2-3-7-21-17-25-18-27-21)16-13-22(23-8-4-5-14-26-23)19-9-11-20(24)12-10-19/h4-5,8-12,14,17-18,22H,2-3,6-7,13,15-16H2,1H3,(H,25,27)
Standard InChI Key: UFICFJNNTWVADE-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: 396.97 | Molecular Weight (Monoisotopic): 396.2081 | AlogP: 5.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.00 | CX LogP: 4.69 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.91 |
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):