ID: ALA4087340
Chembl Id: CHEMBL4087340
PubChem CID: 137643189
Max Phase: Preclinical
Molecular Formula: C17H15F3N4O2
Molecular Weight: 364.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(NC(=O)c1cnn2cccnc12)c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C17H15F3N4O2/c1-2-14(11-4-6-12(7-5-11)26-17(18,19)20)23-16(25)13-10-22-24-9-3-8-21-15(13)24/h3-10,14H,2H2,1H3,(H,23,25)
Standard InChI Key: HEJVBPWTLHJFHW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 364.33 | Molecular Weight (Monoisotopic): 364.1147 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.86 | CX Basic pKa: 0.44 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -2.05 |
| 1. Mikami S, Nakamura S, Ashizawa T, Nomura I, Kawasaki M, Sasaki S, Oki H, Kokubo H, Hoffman ID, Zou H, Uchiyama N, Nakashima K, Kamiguchi N, Imada H, Suzuki N, Iwashita H, Taniguchi T.. (2017) Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders., 60 (18): [PMID:28796496] [10.1021/acs.jmedchem.7b00807] |
| 2. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE.. (2021) The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure., 212 [PMID:33412421] [10.1016/j.ejmech.2020.113123] |
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