ID: ALA4081511
Chembl Id: CHEMBL4081511
Cas Number: 3633-92-9
PubChem CID: 260534
Max Phase: Preclinical
Molecular Formula: C23H30N2O5
Molecular Weight: 414.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32
Standard InChI: InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1
Standard InChI Key: ZDKMPOJNYNVYLA-PEGGBQQISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 414.50 | Molecular Weight (Monoisotopic): 414.2155 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.90 | CX Basic pKa: 8.46 | CX LogP: 1.44 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: 2.12 |
| 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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