ID: ALA4089387
Chembl Id: CHEMBL4089387
PubChem CID: 137641878
Max Phase: Preclinical
Molecular Formula: C27H36N2O6
Molecular Weight: 484.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@]12C=CCN3CC[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/C27H36N2O6/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/h8-11,15-16,21-23,32H,7,12-14H2,1-6H3/t21-,22+,23+,25+,26+,27-/m0/s1
Standard InChI Key: CQOJVNUQFQMSGS-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: 484.59 | Molecular Weight (Monoisotopic): 484.2573 | AlogP: 2.28 | #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: 10.87 | CX Basic pKa: 8.67 | CX LogP: 3.13 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: 2.03 |
| 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] |
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