| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556121
Max Phase: Preclinical
Molecular Formula: C38H42N2O9
Molecular Weight: 670.76
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(C)=O)[C@@]3(O)[C@@H]1OC(=O)c1ccccc1NC(=O)c1ccccc1N)[C@H](C)C[C@@H]1[C@H]2C1(C)C
Standard InChI: InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(38(37,46)32(19)48-22(4)42)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+,32+,33-,37+,38-/m1/s1
Standard InChI Key: XGDQLBVXHZZHMQ-OXHJOSHZSA-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: 670.76 | Molecular Weight (Monoisotopic): 670.2890 | AlogP: 4.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 171.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.19 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: 1.61 |
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):