| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583515
Max Phase: Preclinical
Molecular Formula: C30H44F3N5O
Molecular Weight: 547.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C30H44F3N5O/c31-30(32,33)27-15-13-26(14-16-27)25-38(29(34)35)19-9-8-18-37-22-20-36(21-23-37)17-7-2-1-3-10-24-39-28-11-5-4-6-12-28/h4-6,11-16H,1-3,7-10,17-25H2,(H3,34,35)
Standard InChI Key: JLGLNILBTHPYHQ-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 2054 Activities
Histamine H3 receptor 1015 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: Unknown | 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: 547.71 | Molecular Weight (Monoisotopic): 547.3498 | AlogP: 5.83 | #Rotatable Bonds: 16 |
| Polar Surface Area: 68.82 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.95 | CX LogP: 5.90 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.16 | Np Likeness Score: -0.92 |
References
| 1. Staszewski M, Stasiak A, Karcz T, McNaught Flores D, Fogel WA, Kieć-Kononowicz K, Leurs R, Walczyński K.. (2019) Design, synthesis, and in vitro and in vivo characterization of 1-{4-[4-(substituted)piperazin-1-yl]butyl}guanidines and their piperidine analogues as histamine H3 receptor antagonists., 10 (2): [PMID:30881612] [10.1039/C8MD00527C] |
Source
Source(1):