ID: ALA4080536
Chembl Id: CHEMBL4080536
PubChem CID: 137647365
Max Phase: Preclinical
Molecular Formula: C27H38N2O6
Molecular Weight: 486.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@]12CCCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)C(C)C)[C@@H]32
Standard InChI: InChI=1S/C27H38N2O6/c1-7-25-11-8-13-29-14-12-26(21(25)29)18-10-9-17(33-5)15-19(18)28(4)22(26)27(32,24(31)34-6)23(25)35-20(30)16(2)3/h9-10,15-16,21-23,32H,7-8,11-14H2,1-6H3/t21-,22+,23+,25+,26+,27-/m0/s1
Standard InChI Key: ZBTPZQLTFJZHPF-JWNYCSRWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 486.61 | Molecular Weight (Monoisotopic): 486.2730 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.54 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.91 | CX Basic pKa: 9.73 | CX LogP: 3.08 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.64 | Np Likeness Score: 1.72 |
| 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(1):
