| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934050
Max Phase: Preclinical
Molecular Formula: C31H38N2
Molecular Weight: 438.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CC(c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCCCC2)cc1
Standard InChI: InChI=1S/C31H38N2/c1-4-10-26(11-5-1)24-31(33-22-8-3-9-23-33)30-18-16-29(17-19-30)28-14-12-27(13-15-28)25-32-20-6-2-7-21-32/h1,4-5,10-19,31H,2-3,6-9,20-25H2
Standard InChI Key: WOSHDTVAQQKWQH-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H4 receptor 3997 Activities
Histamine H3 receptor 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Histamine H2 receptor 1693 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histamine H1 receptor 2054 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histamine H3 receptor 2579 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 438.66 | Molecular Weight (Monoisotopic): 438.3035 | AlogP: 7.11 | #Rotatable Bonds: 7 |
| 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: 10.19 | CX LogP: 7.28 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.87 |
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):