| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4517375
Max Phase: Preclinical
Molecular Formula: C21H36N4O8
Molecular Weight: 472.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)c1O
Standard InChI: InChI=1S/C21H36N4O8/c1-2-31-12-5-3-4-9(15(12)26)7-25-8-13-17(28)18(29)14(24)21(32-13)33-20-11(23)6-10(22)16(27)19(20)30/h3-5,10-11,13-14,16-21,25-30H,2,6-8,22-24H2,1H3/t10-,11+,13-,14-,16+,17-,18-,19-,20-,21-/m1/s1
Standard InChI Key: KFLORLMSCDDOAD-DMMKYTHCSA-N
Associated Targets(non-human)
Protein Rev 94 Activities
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: 472.54 | Molecular Weight (Monoisotopic): 472.2533 | AlogP: -3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 218.93 | Molecular Species: BASE | HBA: 12 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 8.86 | CX LogP: -4.14 | CX LogD: -7.37 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.18 | Np Likeness Score: 0.84 |
References
| 1. Simon B, Walmsley C, Jackson VJ, Garvey EP, Slater MJ, Berrisford DJ, Gardiner JM.. (2019) Evaluation of neomycin analogues for HIV-1 RRE RNA recognition identifies enhanced activity simplified neamine analogues., 29 (2): [PMID:30477891] [10.1016/j.bmcl.2018.11.004] |
Source
Source(1):