| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210911
Max Phase: Preclinical
Molecular Formula: C30H60N4O11
Molecular Weight: 652.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCC
Standard InChI: InChI=1S/C30H60N4O11/c1-3-5-7-9-11-40-15-19-28(41-12-10-8-6-4-2)20(34)22(36)29(43-19)44-26-16(32)13-17(33)27(25(26)39)45-30-24(38)23(37)21(35)18(14-31)42-30/h16-30,35-39H,3-15,31-34H2,1-2H3/t16-,17+,18-,19-,20-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30-/m1/s1
Standard InChI Key: HPGPOOSLVLMAEP-DBQORECMSA-N
Associated Targets(Human)
Gap junction beta-2 protein 74 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 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: 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: 652.83 | Molecular Weight (Monoisotopic): 652.4259 | AlogP: -2.08 | #Rotatable Bonds: 18 |
| Polar Surface Area: 260.61 | Molecular Species: BASE | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 9.50 | CX LogP: -1.35 | CX LogD: -6.67 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 1.10 |
References
| 1. AlFindee MN, Subedi YP, Fiori MC, Krishnan S, Kjellgren A, Altenberg GA, Chang CT.. (2018) Inhibition of Connexin Hemichannels by New Amphiphilic Aminoglycosides without Antibiotic Activity., 9 (7): [PMID:30034603] [10.1021/acsmedchemlett.8b00158] |
Source
Source(1):