ID: ALA4068207
Chembl Id: CHEMBL4068207
PubChem CID: 137631985
Max Phase: Preclinical
Molecular Formula: C26H34N2O6
Molecular Weight: 470.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)O[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@]1(O)C(=O)OC)[C@@H]32
Standard InChI: InChI=1S/C26H34N2O6/c1-6-19(29)34-22-24(7-2)11-8-13-28-14-12-25(20(24)28)17-10-9-16(32-4)15-18(17)27(3)21(25)26(22,31)23(30)33-5/h8-11,15,20-22,31H,6-7,12-14H2,1-5H3/t20-,21+,22+,24+,25+,26-/m0/s1
Standard InChI Key: DGJPDRZZGYWOOQ-IRDNYISJSA-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: 470.57 | Molecular Weight (Monoisotopic): 470.2417 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.54 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.87 | CX Basic pKa: 8.67 | CX LogP: 2.58 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: 1.94 |
| 1. Xiao C, Tian Y, Lei M, Chen F, Gan X, Yao X, Shen X, Chen J, Hu L.. (2017) Synthesis and glucose-stimulate insulin secretion (GSIS) evaluation of vindoline derivatives., 27 (5): [PMID:28162858] [10.1016/j.bmcl.2016.09.064] |
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