| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794439
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O
Molecular Weight: 315.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(n1)N(CC)C(=O)NC2c1cccc(Cl)c1
Standard InChI: InChI=1S/C17H18ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10,15H,3-4H2,1-2H3,(H,20,22)
Standard InChI Key: SGGQQXATQWLMRQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 315.80 | Molecular Weight (Monoisotopic): 315.1138 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.10 |
References
| 1. Peng T,Qi B,He J,Ke H,Shi J. (2020) Advances in the Development of Phosphodiesterase-4 Inhibitors., 63 (19): [PMID:32255344] [10.1021/acs.jmedchem.9b02170] |
Source
Source(1):