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ID: ALA3354181
Max Phase: Preclinical
Molecular Formula: C22H27N5O2S
Molecular Weight: 425.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(NC2CCCC2)nc2c(-c3ccc(N4CCOCC4)nc3)csc2c1=O
Standard InChI: InChI=1S/C22H27N5O2S/c1-2-27-21(28)20-19(25-22(27)24-16-5-3-4-6-16)17(14-30-20)15-7-8-18(23-13-15)26-9-11-29-12-10-26/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,24,25)
Standard InChI Key: JUTYAJADZTZCBP-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 4B 2748 Activities
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Liver microsome 8277 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 425.56 | Molecular Weight (Monoisotopic): 425.1885 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 3.54 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.90 |
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] |
Source
Source(1):