| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580827
Max Phase: Preclinical
Molecular Formula: C20H34N4O8
Molecular Weight: 458.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN(C/C=C/C=O)C/C=C/C=O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H34N4O8/c21-11-9-12(22)19(18(30)15(11)27)32-20-14(23)17(29)16(28)13(31-20)10-24(5-1-3-7-25)6-2-4-8-26/h1-4,7-8,11-20,27-30H,5-6,9-10,21-23H2/b3-1+,4-2+/t11-,12+,13-,14-,15+,16-,17-,18-,19-,20-/m1/s1
Standard InChI Key: RUAAFOFIZFIDNE-LMDKXKMKSA-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: 458.51 | Molecular Weight (Monoisotopic): 458.2377 | AlogP: -4.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 214.82 | Molecular Species: BASE | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 9.15 | CX LogP: -4.48 | CX LogD: -7.48 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.12 | Np Likeness Score: 1.35 |
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):