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ID: ALA3694417
Max Phase: Preclinical
Molecular Formula: C19H18BClN2O5
Molecular Weight: 400.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CCCOc1nc(Oc2cc(C)c3c(c2)COB3O)c(Cl)cc1C#N
Standard InChI: InChI=1S/C19H18BClN2O5/c1-11-6-15(7-14-10-27-20(25)17(11)14)28-19-16(21)8-13(9-22)18(23-19)26-5-3-4-12(2)24/h6-8,25H,3-5,10H2,1-2H3
Standard InChI Key: KRPGYDWKKKFLRX-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: 400.63 | Molecular Weight (Monoisotopic): 400.0997 | 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):