| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799033
Max Phase: Preclinical
Molecular Formula: C27H25Cl2F2NO6
Molecular Weight: 568.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
Standard InChI: InChI=1S/C27H25Cl2F2NO6/c1-34-21-7-5-16(9-24(21)35-2)23(11-18-19(28)12-32-13-20(18)29)37-26(33)17-6-8-22(38-27(30)31)25(10-17)36-14-15-3-4-15/h5-10,12-13,15,23,27H,3-4,11,14H2,1-2H3
Standard InChI Key: FQXMGNGXEISOLZ-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: 568.40 | Molecular Weight (Monoisotopic): 567.1027 | AlogP: 6.94 | #Rotatable Bonds: 12 |
| Polar Surface Area: 76.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.67 |
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):