| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800434
Max Phase: Preclinical
Molecular Formula: C17H12ClFN6
Molecular Weight: 354.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2Cc1cccc(-c2ccccc2F)n1
Standard InChI: InChI=1S/C17H12ClFN6/c18-17-23-15(20)14-16(24-17)25(9-21-14)8-10-4-3-7-13(22-10)11-5-1-2-6-12(11)19/h1-7,9H,8H2,(H2,20,23,24)
Standard InChI Key: PFBUOBBSOOGVSW-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 8A 260 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: 354.78 | Molecular Weight (Monoisotopic): 354.0796 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.22 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.35 |
References
| 1. Huang Y,Wu XN,Zhou Q,Wu Y,Zheng D,Li Z,Guo L,Luo HB. (2020) Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors., 63 (24): [PMID:33291877] [10.1021/acs.jmedchem.0c01573] |
Source
Source(1):