| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4090277
Max Phase: Preclinical
Molecular Formula: C30H40N2O6
Molecular Weight: 524.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)C1CCCCC1)[C@@H]32
Standard InChI: InChI=1S/C30H40N2O6/c1-5-28-14-9-16-32-17-15-29(24(28)32)21-13-12-20(36-3)18-22(21)31(2)25(29)30(35,27(34)37-4)26(28)38-23(33)19-10-7-6-8-11-19/h9,12-14,18-19,24-26,35H,5-8,10-11,15-17H2,1-4H3/t24-,25+,26+,28+,29+,30-/m0/s1
Standard InChI Key: ARRXXENFMMGYNR-YYNSKSQRSA-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: 524.66 | Molecular Weight (Monoisotopic): 524.2886 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.54 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.87 | CX Basic pKa: 8.67 | CX LogP: 4.00 | CX LogD: 2.70 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.46 | Np Likeness Score: 1.60 |
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):