| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778928
Max Phase: Preclinical
Molecular Formula: C15H11ClN6O
Molecular Weight: 326.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2Cc1cccc(-c2ccco2)n1
Standard InChI: InChI=1S/C15H11ClN6O/c16-15-20-13(17)12-14(21-15)22(8-18-12)7-9-3-1-4-10(19-9)11-5-2-6-23-11/h1-6,8H,7H2,(H2,17,20,21)
Standard InChI Key: AWNMESNEBXVLMN-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: 326.75 | Molecular Weight (Monoisotopic): 326.0683 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.65 | 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: 2.41 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.42 |
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):