ID: ALA3276805
Chembl Id: CHEMBL3276805
PubChem CID: 12380561
Max Phase: Preclinical
Molecular Formula: C17H29ClN2O4
Molecular Weight: 324.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)c(OC)c1.Cl
Standard InChI: InChI=1S/C17H28N2O4.ClH/c1-12(15-8-7-14(21-5)9-16(15)22-6)19-23-11-13(20)10-18-17(2,3)4;/h7-9,13,18,20H,10-11H2,1-6H3;1H/b19-12+;
Standard InChI Key: GMFWWBHENLDGIN-NNTHFVATSA-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: -0.45 |
| 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):
