| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791313
Max Phase: Preclinical
Molecular Formula: C43H60O13
Molecular Weight: 784.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(COCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C43H60O13/c1-51-30(25-53-42-40(50)38(48)41(33(23-45)55-42)56-43-39(49)37(47)36(46)32(22-44)54-43)24-52-21-10-8-6-4-2-3-5-7-9-12-26-15-16-29-18-17-27-13-11-14-28-19-20-31(26)35(29)34(27)28/h11,13-20,30,32-33,36-50H,2-10,12,21-25H2,1H3/t30?,32-,33-,36+,37+,38-,39-,40-,41-,42-,43+/m1/s1
Standard InChI Key: ZZPGGRPSJJRUCR-SENORJDNSA-N
Associated Targets(Human)
MDA-MB-435 38290 Activities
Small conductance calcium-activated potassium channel protein 3 139 Activities
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Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 3 210 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 |
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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: 784.94 | Molecular Weight (Monoisotopic): 784.4034 | AlogP: 3.31 | #Rotatable Bonds: 22 |
| Polar Surface Area: 196.99 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: 1.02 |
References
| 1. Bauduin A,Papin M,Chantôme A,Couthon H,Deschamps L,Requejo-Isidro J,Vandier C,Jaffrès PA. (2021) Development of pyrene-based fluorescent ether lipid as inhibitor of SK3 ion channels., 209 [PMID:33049604] [10.1016/j.ejmech.2020.112894] |
Source
Source(1):