| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3354179
Max Phase: Preclinical
Molecular Formula: C18H20N4OS
Molecular Weight: 340.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(NC2CCCC2)nc2c(-c3cccnc3)csc2c1=O
Standard InChI: InChI=1S/C18H20N4OS/c1-2-22-17(23)16-15(21-18(22)20-13-7-3-4-8-13)14(11-24-16)12-6-5-9-19-10-12/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,20,21)
Standard InChI Key: WYFACFDIJBGSEA-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 4B 2748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsome 8277 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 340.45 | Molecular Weight (Monoisotopic): 340.1358 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.55 |
References
| 1. Kawai K, Endo Y, Asano T, Amano S, Sawada K, Ueo N, Takahashi N, Sonoda Y, Nagai M, Kamei N, Nagata N.. (2014) Discovery of 2-(cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as a new series of potent phosphodiesterase 7 inhibitors., 57 (23): [PMID:25383422] [10.1021/jm5008215] |
| 2. Endo Y, Kawai K, Asano T, Amano S, Asanuma Y, Sawada K, Ogura K, Nagata N, Ueo N, Takahashi N, Sonoda Y, Kamei N.. (2015) Discovery and SAR study of 2-(4-pyridylamino)thieno[3,2-d]pyrimidin-4(3H)-ones as soluble and highly potent PDE7 inhibitors., 25 (3): [PMID:25529739] [10.1016/j.bmcl.2014.11.090] |
Source
Source(1):