| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA292195
Max Phase: Preclinical
Molecular Formula: C22H27ClN4
Molecular Weight: 382.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26)
Standard InChI Key: QJPBTFRGWJLPSI-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H1 receptor 7573 Activities
Histamine H3 receptor 10389 Activities
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Associated Targets(non-human)
Histamine H1 receptor 251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histamine H3 receptor 1015 Activities
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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 |
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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: 382.94 | Molecular Weight (Monoisotopic): 382.1924 | AlogP: 4.93 | #Rotatable Bonds: 10 |
| Polar Surface Area: 44.81 | 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: 10.00 | CX LogP: 4.24 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.98 |
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] |
| 2. Morphy R, Rankovic Z.. (2005) Designed multiple ligands. An emerging drug discovery paradigm., 48 (21): [PMID:16220969] [10.1021/jm058225d] |
| 3. 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):