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ID: ALA4748855
Max Phase: Preclinical
Molecular Formula: C32H62O13
Molecular Weight: 654.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCOCC(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)OC
Standard InChI: InChI=1S/C32H62O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-20-22(40-2)21-42-31-29(39)27(37)30(24(19-34)44-31)45-32-28(38)26(36)25(35)23(18-33)43-32/h22-39H,3-21H2,1-2H3/t22?,23-,24-,25+,26+,27-,28-,29-,30-,31-,32+/m1/s1
Standard InChI Key: KFOXCDWOUVXUOL-FBXVAIGNSA-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: 654.84 | Molecular Weight (Monoisotopic): 654.4190 | AlogP: 1.14 | #Rotatable Bonds: 25 |
| 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: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 1.26 |
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):