ID: ALA4061180
Chembl Id: CHEMBL4061180
PubChem CID: 137636148
Max Phase: Preclinical
Molecular Formula: C27H38N2O5
Molecular Weight: 470.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCO[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/C27H38N2O5/c1-6-8-16-34-23-25(7-2)12-9-14-29-15-13-26(21(25)29)19-11-10-18(32-4)17-20(19)28(3)22(26)27(23,31)24(30)33-5/h9-12,17,21-23,31H,6-8,13-16H2,1-5H3/t21-,22+,23+,25+,26+,27-/m0/s1
Standard InChI Key: BGVZHACLWAGXLW-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: 470.61 | Molecular Weight (Monoisotopic): 470.2781 | AlogP: 2.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.47 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.89 | CX Basic pKa: 8.79 | CX LogP: 3.41 | CX LogD: 2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: 1.78 |
| 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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