ID: ALA4746132
Chembl Id: CHEMBL4746132
PubChem CID: 162648456
Max Phase: Preclinical
Molecular Formula: C36H48O13
Molecular Weight: 688.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(COCCCCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34)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/C36H48O13/c1-44-23(17-45-14-3-2-5-19-8-9-22-11-10-20-6-4-7-21-12-13-24(19)28(22)27(20)21)18-46-35-33(43)31(41)34(26(16-38)48-35)49-36-32(42)30(40)29(39)25(15-37)47-36/h4,6-13,23,25-43H,2-3,5,14-18H2,1H3/t23?,25-,26-,27?,28?,29+,30+,31-,32-,33-,34-,35-,36+/m1/s1
Standard InChI Key: YAHLRCJLZCCDCT-YAQVSTSMSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 688.77 | Molecular Weight (Monoisotopic): 688.3095 | AlogP: -0.14 | #Rotatable Bonds: 15 |
| 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: 0.90 | CX LogD: 0.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: 1.57 |
| 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] |
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