ID: ALA4447679
Chembl Id: CHEMBL4447679
PubChem CID: 155519658
Max Phase: Preclinical
Molecular Formula: C34H52BrNaO8
Molecular Weight: 669.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(Br)cc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]
Standard InChI: InChI=1S/C34H53BrO8.Na/c1-9-23(31-20(6)17-34(11-3,43-31)26-14-15-33(41,10-2)22(8)42-26)30(38)21(7)28(36)18(4)12-13-24-25(35)16-19(5)29(37)27(24)32(39)40;/h16,18,20-23,26,28,31,36-37,41H,9-15,17H2,1-8H3,(H,39,40);/q;+1/p-1/t18-,20+,21+,22+,23+,26-,28+,31+,33-,34+;/m1./s1
Standard InChI Key: ALIKNFQSOQMDAC-LFVJKIAHSA-M
| 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: Unknown | 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 |
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| Molecular Weight: 669.69 | Molecular Weight (Monoisotopic): 668.2924 | AlogP: 6.60 | #Rotatable Bonds: 13 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.50 | CX Basic pKa: ┄ | CX LogP: 8.43 | CX LogD: 4.92 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: 1.67 |
| 1. Antoszczak M, Steverding D, Huczyński A.. (2019) Anti-parasitic activity of polyether ionophores., 166 [PMID:30684869] [10.1016/j.ejmech.2019.01.035] |
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