| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077820
Max Phase: Preclinical
Molecular Formula: C23H29NO5
Molecular Weight: 399.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCC)C3
Standard InChI: InChI=1S/C23H29NO5/c1-7-22(3,4)16-10-14-9-15-11-19(23(5,6)29-20(25)13-24-8-2)27-17(15)12-18(14)28-21(16)26/h7,9-10,12,19,24H,1,8,11,13H2,2-6H3/t19-/m1/s1
Standard InChI Key: FXOMWWRTTQFKGZ-LJQANCHMSA-N
Associated Targets(Human)
P3HR-1 52 Activities
Associated Targets(non-human)
Human gammaherpesvirus 4 1538 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 399.49 | Molecular Weight (Monoisotopic): 399.2046 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 3.61 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 1.67 |
References
| 1. Lin Y, Wang Q, Gu Q, Zhang H, Jiang C, Hu J, Wang Y, Yan Y, Xu J.. (2017) Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication., 80 (1): [PMID:28093914] [10.1021/acs.jnatprod.6b00415] |
Source
Source(1):