| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271139
Max Phase: Preclinical
Molecular Formula: C29H26FNO8
Molecular Weight: 535.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccccc3F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C29H26FNO8/c1-34-22-8-14(9-23(35-2)27(22)36-3)24-16-10-20-21(39-13-38-20)11-17(16)26(18-12-37-29(33)25(18)24)31-28(32)15-6-4-5-7-19(15)30/h4-11,18,24-26H,12-13H2,1-3H3,(H,31,32)/t18-,24+,25-,26+/m0/s1
Standard InChI Key: JFEBLQDCQRSSHS-YSQWDHOWSA-N
Associated Targets(non-human)
Pieris rapae 141 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: 535.52 | Molecular Weight (Monoisotopic): 535.1642 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.47 | Np Likeness Score: 0.46 |
References
| 1. Xu H, Zhang X, Tian X, Lu M, Wang YG.. (2002) Synthesis and insecticidal activity of novel 4beta-halogenated benzoylamino podophyllotoxins against Pieris rapae Linnaeus., 50 (3): [PMID:11911206] [10.1248/cpb.50.399] |
Source
Source(1):