| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583631
Max Phase: Preclinical
Molecular Formula: C14H30N4O6
Molecular Weight: 350.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H30N4O6/c1-2-18-4-7-10(20)11(21)8(17)14(23-7)24-13-6(16)3-5(15)9(19)12(13)22/h5-14,18-22H,2-4,15-17H2,1H3/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1
Standard InChI Key: LBZJOJFBCAVMHU-JPYLPOILSA-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: 350.42 | Molecular Weight (Monoisotopic): 350.2165 | AlogP: -4.46 | #Rotatable Bonds: 5 |
| 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: 9.43 | CX LogP: -4.50 | CX LogD: -9.20 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.24 | Np Likeness Score: 1.58 |
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):