| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750412
Max Phase: Preclinical
Molecular Formula: C12H11ClN6O
Molecular Weight: 290.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccnc(Cn2cnc3c(N)nc(Cl)nc32)c1
Standard InChI: InChI=1S/C12H11ClN6O/c1-20-8-2-3-15-7(4-8)5-19-6-16-9-10(14)17-12(13)18-11(9)19/h2-4,6H,5H2,1H3,(H2,14,17,18)
Standard InChI Key: JDWDPJBXOVOYKJ-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: 290.71 | Molecular Weight (Monoisotopic): 290.0683 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| 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: 6.29 | CX LogP: 1.03 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.92 |
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):