ID: ALA3218192
Chembl Id: CHEMBL3218192
PubChem CID: 90665526
Max Phase: Preclinical
Molecular Formula: C22H28N2O8
Molecular Weight: 448.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1C(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H28N2O8/c1-13(26)23-19-21(30)20(29)18(11-25)32-22(19)24(31-12-14-5-3-2-4-6-14)10-15-7-8-16(27)17(28)9-15/h2-9,18-22,25,27-30H,10-12H2,1H3,(H,23,26)/t18-,19-,20-,21-,22?/m1/s1
Standard InChI Key: HHQJHPLXABTGNM-HDKZTWHISA-N
| 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: 448.47 | Molecular Weight (Monoisotopic): 448.1846 | AlogP: -0.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: ┄ | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 0.61 |
| 1. Sacco E, Abraham SJ, Palmioli A, Damore G, Bargna A, Mazzoleni E, Gaponenko V, Vanoni M, Peri F. (2011) Binding properties and biological characterization of new sugar-derived Ras ligands, 2 (5): [10.1039/C0MD00264J] |
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