| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252927
Max Phase: Preclinical
Molecular Formula: C28H33N3O6
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2C(=O)C[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2
Standard InChI: InChI=1S/C28H33N3O6/c1-23(2)9-10-36-20-16(37-23)8-7-15-19(20)29-21(33)27(15)13-26-14-31-18(32)12-25(5,35)28(31,22(34)30(26)6)11-17(26)24(27,3)4/h7-10,17,35H,11-14H2,1-6H3,(H,29,33)/t17-,25+,26+,27+,28-/m0/s1
Standard InChI Key: HHMKOJPJOSZYET-MGUBYGHDSA-N
Associated Targets(non-human)
Oncopeltus fasciatus 71 Activities
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: 507.59 | Molecular Weight (Monoisotopic): 507.2369 | AlogP: 2.32 | #Rotatable Bonds: 0 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.59 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.56 | Np Likeness Score: 1.83 |
References
| 1. López-Gresa MP, González MC, Ciavatta L, Ayala I, Moya P, Primo J.. (2006) Insecticidal activity of Paraherquamides, including paraherquamide H and paraherquamide I, two new alkaloids isolated from Penicillium cluniae., 54 (8): [PMID:16608209] [10.1021/jf0530998] |
Source
Source(1):