ID: ALA4098282
Chembl Id: CHEMBL4098282
PubChem CID: 137660655
Max Phase: Preclinical
Molecular Formula: C20H18F3N7
Molecular Weight: 413.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [3H]C([3H])([3H])n1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnc21
Standard InChI: InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3/i2T3
Standard InChI Key: SHAVEYUXRBIMLA-BHTRQJOGSA-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: 413.41 | Molecular Weight (Monoisotopic): 413.1576 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.39 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
| 1. Helal CJ, Arnold EP, Boyden TL, Chang C, Chappie TA, Fennell KF, Forman MD, Hajos M, Harms JF, Hoffman WE, Humphrey JM, Kang Z, Kleiman RJ, Kormos BL, Lee CW, Lu J, Maklad N, McDowell L, Mente S, O'Connor RE, Pandit J, Piotrowski M, Schmidt AW, Schmidt CJ, Ueno H, Verhoest PR, Yang EX.. (2017) Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor., 60 (13): [PMID:28574706] [10.1021/acs.jmedchem.7b00397] |
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