| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3680097
Max Phase: Preclinical
Molecular Formula: C30H40N4O3S
Molecular Weight: 536.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccccc5)CC4)C3=O)cc2)CC1
Standard InChI: InChI=1S/C30H40N4O3S/c1-24-6-5-18-33(24)27-13-19-31(20-14-27)25-9-11-26(12-10-25)34-23-17-30(29(34)35)15-21-32(22-16-30)38(36,37)28-7-3-2-4-8-28/h2-4,7-12,24,27H,5-6,13-23H2,1H3/t24-/m0/s1
Standard InChI Key: JYGAXAVLOAJTOP-DEOSSOPVSA-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: 536.74 | Molecular Weight (Monoisotopic): 536.2821 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.17 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.34 | CX LogP: 3.44 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
References
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source
Source(1):