| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460970
Max Phase: Preclinical
Molecular Formula: C19H31N5O8
Molecular Weight: 457.48
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](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H31N5O8/c20-10-5-11(21)18(17(28)14(10)25)32-19-13(22)16(27)15(26)12(31-19)7-23-6-8-1-3-9(4-2-8)24(29)30/h1-4,10-19,23,25-28H,5-7,20-22H2/t10-,11+,12-,13-,14+,15-,16-,17-,18-,19-/m1/s1
Standard InChI Key: PQHYEMXJGFIGCM-ITRADPEYSA-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: 457.48 | Molecular Weight (Monoisotopic): 457.2173 | AlogP: -3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 232.61 | Molecular Species: BASE | HBA: 12 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 9.15 | CX LogP: -3.19 | CX LogD: -6.73 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: 0.59 |
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):