| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639789
Max Phase: Preclinical
Molecular Formula: C31H43F3N4O2
Molecular Weight: 560.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)C5CCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C31H43F3N4O2/c1-22-6-4-5-15-37(22)25-11-16-36(21-25)24-9-10-27(26(20-24)31(32,33)34)38-19-14-30(29(38)40)12-17-35(18-13-30)28(39)23-7-2-3-8-23/h9-10,20,22-23,25H,2-8,11-19,21H2,1H3/t22-,25-/m0/s1
Standard InChI Key: WSNSLJODPHJFTE-DHLKQENFSA-N
Associated Targets(non-human)
Histamine receptor H3 146 Activities
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: 560.71 | Molecular Weight (Monoisotopic): 560.3338 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.10 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 4.76 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.47 | Np Likeness Score: -0.99 |
References
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source
Source(1):