| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1934055
Max Phase: Preclinical
Molecular Formula: C28H40N2
Molecular Weight: 404.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
Standard InChI: InChI=1S/C28H40N2/c1-3-4-10-28(30-21-8-9-23(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-29-19-6-5-7-20-29/h11-18,23,28H,3-10,19-22H2,1-2H3/t23-,28-/m1/s1
Standard InChI Key: ZGPMBWMVYGOTRT-QDPGVEIFSA-N
Associated Targets(Human)
Histamine H4 receptor 3997 Activities
Histamine H3 receptor 10389 Activities
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Associated Targets(non-human)
Histamine H2 receptor 1693 Activities
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Histamine H1 receptor 2054 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histamine H3 receptor 2579 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 |
|---|
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: 404.64 | Molecular Weight (Monoisotopic): 404.3191 | AlogP: 7.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.52 | CX LogP: 7.00 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.79 |
References
| 1. Bordi F, Rivara S, Dallaturca E, Carmi C, Pala D, Lodola A, Vacondio F, Flammini L, Bertoni S, Ballabeni V, Barocelli E, Mor M.. (2012) Dibasic biphenyl H3 receptor antagonists: Steric tolerance for a lipophilic side chain., 48 [PMID:22222138] [10.1016/j.ejmech.2011.12.019] |
Source
Source(1):