ID: ALA3718900
Chembl Id: CHEMBL3718900
PubChem CID: 71736570
Max Phase: Preclinical
Molecular Formula: C31H32N2O5
Molecular Weight: 512.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ncc3o2)CC1
Standard InChI: InChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-15-13-23(14-16-33)27-18-25-17-26(32-19-28(25)37-27)22-9-11-24(12-10-22)29(34)36-20-21-7-5-4-6-8-21/h4-12,17-19,23H,13-16,20H2,1-3H3
Standard InChI Key: IPPTYVZUMKNORC-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: 512.61 | Molecular Weight (Monoisotopic): 512.2311 | AlogP: 6.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.25 | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -0.67 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
