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ID: ALA3694411
Max Phase: Preclinical
Molecular Formula: C18H18BClN2O6
Molecular Weight: 404.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC
Standard InChI: InChI=1S/C18H18BClN2O6/c1-24-9-14(25-2)10-26-17-11(7-21)6-16(20)18(22-17)28-13-3-4-15-12(5-13)8-27-19(15)23/h3-6,14,23H,8-10H2,1-2H3
Standard InChI Key: WLRPIEXEHDHNIW-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4A 1943 Activities
Phosphodiesterase 4B 2748 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 404.62 | Molecular Weight (Monoisotopic): 404.0946 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. (2014) Boron-containing small molecules, |
| 2. (2016) Boron containing small molecules, |
Source
Source(1):