| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786234
Max Phase: Preclinical
Molecular Formula: C13H11ClF2N6O
Molecular Weight: 340.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2Cc1cccc(OCC(F)F)n1
Standard InChI: InChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-18-10)4-7-2-1-3-9(19-7)23-5-8(15)16/h1-3,6,8H,4-5H2,(H2,17,20,21)
Standard InChI Key: JIMSQILLWCPUDF-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: 340.72 | Molecular Weight (Monoisotopic): 340.0651 | AlogP: 2.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.73 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.41 |
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):