| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4085673
Max Phase: Preclinical
Molecular Formula: C21H23ClO5
Molecular Weight: 390.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CCl)C3
Standard InChI: InChI=1S/C21H23ClO5/c1-6-20(2,3)14-8-12-7-13-9-17(21(4,5)27-18(23)11-22)25-15(13)10-16(12)26-19(14)24/h6-8,10,17H,1,9,11H2,2-5H3/t17-/m1/s1
Standard InChI Key: ZAQAHCPUHFGQHG-QGZVFWFLSA-N
Associated Targets(Human)
P3HR-1 52 Activities
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: 390.86 | Molecular Weight (Monoisotopic): 390.1234 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: 1.78 |
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):