| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TENELLONE B
ID: ALA515063
Max Phase: Preclinical
Molecular Formula: C25H28O6
Molecular Weight: 424.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2
Standard InChI: InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)23(28)17-10-15(3)11-20-24(17)31-21(13-30-20)25(4,5)29/h6,8-12,21,27,29H,7,13H2,1-5H3
Standard InChI Key: DYNXQZCWMXLZCW-UHFFFAOYSA-N
Associated Targets(non-human)
cGMP-dependent protein kinase 275 Activities
Toxoplasma gondii 4585 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eimeria tenella 990 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gallus gallus 1187 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 424.49 | Molecular Weight (Monoisotopic): 424.1886 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.18 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: 1.84 |
References
| 1. Zhang C, Ondeyka JG, Herath KB, Guan Z, Collado J, Platas G, Pelaez F, Leavitt PS, Gurnett A, Nare B, Liberator P, Singh SB.. (2005) Tenellones A and B from a Diaporthe sp.: two highly substituted benzophenone inhibitors of parasite cGMP-dependent protein kinase activity., 68 (4): [PMID:15844962] [10.1021/np049591n] |
Source
Source(1):