ID: ALA3219626
Chembl Id: CHEMBL3219626
PubChem CID: 90666480
Max Phase: Preclinical
Molecular Formula: C19H35NaO11S
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
Standard InChI: InChI=1S/C19H36O11S.Na/c1-2-3-4-5-6-7-8-9-15(21)28-10-13(20)11-29-19-18(24)17(23)16(22)14(30-19)12-31(25,26)27;/h13-14,16-20,22-24H,2-12H2,1H3,(H,25,26,27);/q;+1/p-1/t13?,14-,16-,17+,18-,19+;/m1./s1
Standard InChI Key: LFRBLOYMFOJWHV-PYUFCBATSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 472.55 | Molecular Weight (Monoisotopic): 472.1978 | AlogP: -0.26 | #Rotatable Bonds: 15 |
| Polar Surface Area: 180.05 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.19 | CX Basic pKa: ┄ | CX LogP: 0.35 | CX LogD: -2.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.12 | Np Likeness Score: 1.20 |
| 1. Takakusagi Y, Takakusagi K, Ida N, Takami M, Matsumoto Y, Kusayanagi T, Nakabayashi T, Aoki S, Murata H, Ohta K, Sugawara F, Sakaguchi K. (2011) Binding region and interaction properties of sulfoquinovosylacylglycerol (SQAG) with human vascular endothelial growth factor 165 revealed by biosensor-based assays, 2 (12): [10.1039/C1MD00180A] |
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