| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069849
Max Phase: Preclinical
Molecular Formula: C25H34N2O5
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@]1(O)C(=O)OC)[C@@H]32
Standard InChI: InChI=1S/C25H34N2O5/c1-6-23-11-8-13-27-14-12-24(19(23)27)17-10-9-16(30-4)15-18(17)26(3)20(24)25(29,22(28)31-5)21(23)32-7-2/h8-11,15,19-21,29H,6-7,12-14H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
Standard InChI Key: PSABVQVMNSTVKI-ACSXSLCXSA-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: 442.56 | Molecular Weight (Monoisotopic): 442.2468 | AlogP: 2.11 | #Rotatable Bonds: 5 |
| 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: 8.79 | CX LogP: 2.44 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 1.93 |
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):