ID: ALA2259929
Chembl Id: CHEMBL2259929
PubChem CID: 76322867
Max Phase: Preclinical
Molecular Formula: C33H40N2O9
Molecular Weight: 608.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC(NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC
Standard InChI: InChI=1S/C33H40N2O9/c1-5-40-26(36)17-24(27-28(39-4)29-31(42-27)44-33(2,3)43-29)34-30(37)25-15-10-16-35(25)32(38)41-18-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,23-25,27-29,31H,5,10,15-18H2,1-4H3,(H,34,37)/t24?,25-,27?,28+,29-,31-/m0/s1
Standard InChI Key: UVVCCYOWBWTPTE-OXSABXTISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 608.69 | Molecular Weight (Monoisotopic): 608.2734 | AlogP: 3.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.19 | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.42 | Np Likeness Score: 0.07 |
| 1. Ahmad R, Mishra R, Tewari N, Tripathi R, Srivastava AK, Walter RD. (2004) MODULATION OF FILARIAL GLUTATHIONE-S-TRANSFERASE(S) ACTIVITY: A POSSIBILITY TOWARDS THE SYNTHESIS OF NEW CLASSES OF ANTIFILARIAL AGENTS, 13 (8): [10.1007/s00044-004-0113-8] |
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