| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531748
Max Phase: Preclinical
Molecular Formula: C19H31ClN4O6
Molecular Weight: 446.93
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](CNCc2ccccc2Cl)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H31ClN4O6/c20-9-4-2-1-3-8(9)6-24-7-12-15(26)16(27)13(23)19(29-12)30-18-11(22)5-10(21)14(25)17(18)28/h1-4,10-19,24-28H,5-7,21-23H2/t10-,11+,12-,13-,14+,15-,16-,17-,18-,19-/m1/s1
Standard InChI Key: ZGCRPSVWSGGOON-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: 446.93 | Molecular Weight (Monoisotopic): 446.1932 | AlogP: -2.63 | #Rotatable Bonds: 6 |
| 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: -2.53 | CX LogD: -5.92 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 0.66 |
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):