| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA538686
Max Phase: Preclinical
Molecular Formula: C41H46N2O9
Molecular Weight: 710.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1C(COC(=O)c2ccccc2NC(=O)c2ccccc2N)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
Standard InChI: InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-35-25(20-50-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42)18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(35,40)49)51-24(5)44/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t23-,28+,29-,32+,34+,35-,40+,41-/m1/s1
Standard InChI Key: PYNSPWWZFXUPIX-YRJGORBASA-N
Associated Targets(non-human)
Biomphalaria glabrata 78 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: 710.82 | Molecular Weight (Monoisotopic): 710.3203 | AlogP: 5.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 171.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.21 | CX LogP: 7.00 | CX LogD: 7.00 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 1.75 |
References
| 1. Baloch IB, Baloch MK, Baloch AK.. (2009) Bio-active compounds from Euphorbia cornigera Boiss., 44 (8): [PMID:19376614] [10.1016/j.ejmech.2009.03.019] |
Source
Source(1):