ID: ALA1780117
Chembl Id: CHEMBL1780117
PubChem CID: 54581682
Max Phase: Preclinical
Molecular Formula: C24H33N3O3
Molecular Weight: 411.55
Molecule Type: Small molecule
Associated Items:
Synonyms: PF-0458365301 | CHEMBL1780117|BDBM50344049|PF-0458365301|cis-(3R,5S)-5-ethyl-1-((5-methyl-2-phenyloxazol-4-yl)methyl)-N-(((R)-tetrahydrofuran-2-yl)methyl)piperidine-3-carboxamide
Canonical SMILES: CC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
Standard InChI: InChI=1S/C24H33N3O3/c1-3-18-12-20(23(28)25-13-21-10-7-11-29-21)15-27(14-18)16-22-17(2)30-24(26-22)19-8-5-4-6-9-19/h4-6,8-9,18,20-21H,3,7,10-16H2,1-2H3,(H,25,28)/t18-,20+,21+/m0/s1
Standard InChI Key: NUPZHCQDIVOSOI-CEWLAPEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 411.55 | Molecular Weight (Monoisotopic): 411.2522 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.29 | CX LogP: 3.04 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.47 |
| 1. DeNinno MP, Wright SW, Visser MS, Etienne JB, Moore DE, Olson TV, Rocke BN, Andrews MP, Zarbo C, Millham ML, Boscoe BP, Boyer DD, Doran SD, Houseknecht KL.. (2011) 1,5-Substituted nipecotic amides: selective PDE8 inhibitors displaying diastereomer-dependent microsomal stability., 21 (10): [PMID:21459572] [10.1016/j.bmcl.2011.03.022] |
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