| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099488
Max Phase: Preclinical
Molecular Formula: C27H36N2O6
Molecular Weight: 484.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32
Standard InChI: InChI=1S/C27H36N2O6/c1-6-21(31)34-16-27(32)23-26(19-10-9-18(33-5)15-20(19)28(23)4)12-14-29-13-8-11-25(7-2,22(26)29)24(27)35-17(3)30/h8-11,15,22-24,32H,6-7,12-14,16H2,1-5H3/t22-,23+,24+,25+,26+,27-/m0/s1
Standard InChI Key: DKPOIKMBXFBEEP-IRCHXDIHSA-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: 484.59 | Molecular Weight (Monoisotopic): 484.2573 | AlogP: 2.42 | #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: 2.41 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: 1.95 |
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):