| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221113
Max Phase: Preclinical
Molecular Formula: C31H58Br4N11O2+
Molecular Weight: 615.87
Associated Items:
Representations
Canonical SMILES: Br.Cc1nc(N2CC[N+]3(CCC[N+]4(CCNCC4)CC3)CC2)c([N+](=O)[O-])c(N2CC[N+]3(CCC[N+]4(CCNCC4)CC3)CC2)n1.[Br-].[Br-].[Br-]
Standard InChI: InChI=1S/C31H57N11O2.4BrH/c1-28-34-30(36-8-20-41(21-9-36)14-2-12-39(24-26-41)16-4-32-5-17-39)29(38(43)44)31(35-28)37-10-22-42(23-11-37)15-3-13-40(25-27-42)18-6-33-7-19-40;;;;/h32-33H,2-27H2,1H3;4*1H/q+4;;;;/p-3
Standard InChI Key: RRSPLYKQTLJUTD-UHFFFAOYSA-K
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 615.87 | Molecular Weight (Monoisotopic): 615.4675 | AlogP: -0.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.13 | CX LogP: -16.70 | CX LogD: -16.72 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -0.43 |
References
| 1. Egorova A, Bogner E, Novoselova E, Zorn KM, Ekins S, Makarov V.. (2021) Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review)., 211 [PMID:33218683] [10.1016/j.ejmech.2020.113014] |
Source
Source(1):