| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3680105
Max Phase: Preclinical
Molecular Formula: C30H45FN4O2
Molecular Weight: 512.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(F)c2)C1
Standard InChI: InChI=1S/C30H45FN4O2/c1-23-4-2-3-13-34(23)26-7-14-33(22-26)25-5-6-28(27(31)20-25)35-17-12-30(29(35)36)10-15-32(16-11-30)21-24-8-18-37-19-9-24/h5-6,20,23-24,26H,2-4,7-19,21-22H2,1H3/t23-,26-/m0/s1
Standard InChI Key: WVCRGGUDWOGUBV-OZXSUGGESA-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: 512.71 | Molecular Weight (Monoisotopic): 512.3527 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 3.55 | CX LogD: -1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.58 | Np Likeness Score: -1.00 |
References
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source
Source(1):