| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534285
Max Phase: Preclinical
Molecular Formula: C34H50O12
Molecular Weight: 650.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
Standard InChI: InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32+,33+,34+/m0/s1
Standard InChI Key: IXFPJGBNCFXKPI-IEHLVASASA-N
Associated Targets(Human)
ATP2A2 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (53 Activities)
ATP2A3 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ATP2A1 Sarcoplasmic/endoplasmic reticulum calcium ATP-ase (121 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 650.76 | Molecular Weight (Monoisotopic): 650.3302 | AlogP: 3.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 171.96 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: 2.33 |
References
| 1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S.. (2020) Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective., 63 (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509] |
Source
Source(1):