| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA552708
Max Phase: Preclinical
Molecular Formula: C36H40N2O8
Molecular Weight: 628.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4NC(=O)c4ccccc4N)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
Standard InChI: InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1
Standard InChI Key: JRZMRXGXGXQDFH-YNXRVEAYSA-N
Associated Targets(non-human)
Biomphalaria glabrata 78 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: 628.72 | Molecular Weight (Monoisotopic): 628.2785 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 165.25 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.19 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.21 | 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):