| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4090843
Max Phase: Preclinical
Molecular Formula: C24H32N2O5
Molecular Weight: 428.53
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)[C@@H]32
Standard InChI: InChI=1S/C24H32N2O5/c1-6-22-10-7-12-26-13-11-23(18(22)26)16-9-8-15(29-3)14-17(16)25(2)19(23)24(28,20(22)30-4)21(27)31-5/h7-10,14,18-20,28H,6,11-13H2,1-5H3/t18-,19+,20+,22+,23+,24-/m0/s1
Standard InChI Key: IHOZUYRKUYKMML-MCIGMTSASA-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: 428.53 | Molecular Weight (Monoisotopic): 428.2311 | AlogP: 1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.47 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 8.83 | CX LogP: 2.08 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: 2.07 |
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):