| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4087504
Max Phase: Preclinical
Molecular Formula: C28H38N2O6
Molecular Weight: 498.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(COC(=O)C(C)C)[C@@H]1OC(C)=O)[C@@H]32
Standard InChI: InChI=1S/C28H38N2O6/c1-7-26-11-8-13-30-14-12-27(23(26)30)20-10-9-19(34-6)15-21(20)29(5)24(27)28(33,25(26)36-18(4)31)16-35-22(32)17(2)3/h8-11,15,17,23-25,33H,7,12-14,16H2,1-6H3/t23-,24+,25+,26+,27+,28-/m0/s1
Standard InChI Key: BPGUMMAXTNFZEO-YBMFQFDFSA-N
Associated Targets(non-human)
MIN6 (162 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 498.62 | Molecular Weight (Monoisotopic): 498.2730 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.54 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 8.81 | CX LogP: 2.95 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: 1.98 |
References
| 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] |
Source
Source(1):