ID: ALA4216328
Chembl Id: CHEMBL4216328
PubChem CID: 117941803
Max Phase: Preclinical
Molecular Formula: C27H30N2O4
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC1CC(=O)N1
Standard InChI: InChI=1S/C27H30N2O4/c1-18-20(10-7-11-23(18)19-8-5-4-6-9-19)17-33-22-13-25(31-2)24(26(14-22)32-3)16-28-15-21-12-27(30)29-21/h4-11,13-14,21,28H,12,15-17H2,1-3H3,(H,29,30)
Standard InChI Key: YLXAVKAGODUILD-UHFFFAOYSA-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: 446.55 | Molecular Weight (Monoisotopic): 446.2206 | AlogP: 4.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.65 | CX Basic pKa: 7.54 | CX LogP: 3.96 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.12 |
| 1. Toogood PL.. (2018) Small molecule immuno-oncology therapeutic agents., 28 (3): [PMID:29326017] [10.1016/j.bmcl.2017.12.044] |
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