| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560686
Max Phase: Preclinical
Molecular Formula: C27H48N4O7
Molecular Weight: 540.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C27H48N4O7/c1-26(2,3)13-7-12(8-14(19(13)32)27(4,5)6)10-31-11-17-21(34)22(35)18(30)25(37-17)38-24-16(29)9-15(28)20(33)23(24)36/h7-8,15-18,20-25,31-36H,9-11,28-30H2,1-6H3/t15-,16+,17-,18-,20+,21-,22-,23-,24-,25-/m1/s1
Standard InChI Key: AUMXJRLOPHWCTQ-LOUWDOOJSA-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: 540.70 | Molecular Weight (Monoisotopic): 540.3523 | AlogP: -0.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 209.70 | Molecular Species: BASE | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.73 | CX Basic pKa: 9.14 | CX LogP: -0.51 | CX LogD: -4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.87 |
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):