| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460433
Max Phase: Preclinical
Molecular Formula: C21H34N4O6
Molecular Weight: 438.53
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](CNC/C=C/c2ccccc2)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H34N4O6/c22-12-9-13(23)20(19(29)16(12)26)31-21-15(24)18(28)17(27)14(30-21)10-25-8-4-7-11-5-2-1-3-6-11/h1-7,12-21,25-29H,8-10,22-24H2/b7-4+/t12-,13+,14-,15-,16+,17-,18-,19-,20-,21-/m1/s1
Standard InChI Key: CAKMUVKRDJODMZ-MYYOWIPTSA-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: 438.53 | Molecular Weight (Monoisotopic): 438.2478 | AlogP: -2.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 189.47 | Molecular Species: BASE | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 9.15 | CX LogP: -2.52 | CX LogD: -6.36 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 1.22 |
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):