ID: ALA4761916
Chembl Id: CHEMBL4761916
PubChem CID: 162659725
Max Phase: Preclinical
Molecular Formula: C100H172Cl4N8O8S4
Molecular Weight: 1742.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-]
Standard InChI: InChI=1S/C100H168N8O8S4.4ClH/c1-25-29-33-37-41-45-57-105(17,18)61-49-53-101-89(109)73-113-93-81-65-77(97(5,6)7)66-82(93)118-84-68-79(99(11,12)13)70-86(95(84)115-75-91(111)103-55-51-63-107(21,22)59-47-43-39-35-31-27-3)120-88-72-80(100(14,15)16)71-87(96(88)116-76-92(112)104-56-52-64-108(23,24)60-48-44-40-36-32-28-4)119-85-69-78(98(8,9)10)67-83(117-81)94(85)114-74-90(110)102-54-50-62-106(19,20)58-46-42-38-34-30-26-2;;;;/h65-72H,25-64,73-76H2,1-24H3;4*1H
Standard InChI Key: GDXLYXMZAXRNGG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1742.79 | Molecular Weight (Monoisotopic): 1741.2159 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
| 1. Padnya PL,Terenteva OS,Akhmedov AA,Iksanova AG,Shtyrlin NV,Nikitina EV,Krylova ES,Shtyrlin YG,Stoikov II. (2021) Thiacalixarene based quaternary ammonium salts as promising antibacterial agents., 29 [PMID:33310546] [10.1016/j.bmc.2020.115905] |
| 2. Padnya PL,Terenteva OS,Akhmedov AA,Iksanova AG,Shtyrlin NV,Nikitina EV,Krylova ES,Shtyrlin YG,Stoikov II. (2021) Thiacalixarene based quaternary ammonium salts as promising antibacterial agents., 29 [PMID:33310546] [10.1016/j.bmc.2020.115905] |
Source(1):
