ID: ALA3276807
Chembl Id: CHEMBL3276807
PubChem CID: 90679606
Max Phase: Preclinical
Molecular Formula: C21H32N2O8
Molecular Weight: 324.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)cc1OC.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C17H28N2O4.C4H4O4/c1-12(13-7-8-15(21-5)16(9-13)22-6)19-23-11-14(20)10-18-17(2,3)4;5-3(6)1-2-4(7)8/h7-9,14,18,20H,10-11H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b19-12+;2-1-
Standard InChI Key: HTHAWVZYRIGCGY-XWJHYKKLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 324.42 | Molecular Weight (Monoisotopic): 324.2049 | AlogP: 2.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.31 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.96 | CX LogP: 1.66 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.53 |
| 1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751] [10.1021/jm00222a023] |
Source(1):
