| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759825
Max Phase: Preclinical
Molecular Formula: C21H15Cl2F2N3O4S
Molecular Weight: 514.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)-c1c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC(F)F)c1C2
Standard InChI: InChI=1S/C21H15Cl2F2N3O4S/c1-33(30,31)28-11-3-2-10-6-14-17(32-21(24)25)5-4-12(18(14)13(10)7-11)20(29)27-19-15(22)8-26-9-16(19)23/h2-5,7-9,21,28H,6H2,1H3,(H,26,27,29)
Standard InChI Key: SDAANIJBPDIBMR-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
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: 514.34 | Molecular Weight (Monoisotopic): 513.0128 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 2.40 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.35 |
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):