ID: ALA1780108
Chembl Id: CHEMBL1780108
PubChem CID: 54583629
Max Phase: Preclinical
Molecular Formula: C22H36N4O4
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Synonyms: PF-0457366901 | CHEMBL1780108|BDBM50344050|PF-0457366901|trans-(3R,5R)-5-ethyl-1-((5-methyl-2-morpholinooxazol-4-yl)methyl)-N-(((S)-tetrahydrofuran-2-yl)methyl)piperidine-3-carboxamide
Canonical SMILES: CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
Standard InChI: InChI=1S/C22H36N4O4/c1-3-17-11-18(21(27)23-12-19-5-4-8-29-19)14-25(13-17)15-20-16(2)30-22(24-20)26-6-9-28-10-7-26/h17-19H,3-15H2,1-2H3,(H,23,27)/t17-,18-,19+/m1/s1
Standard InChI Key: GSBNPYNSMWKTPP-QRVBRYPASA-N
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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: 420.55 | Molecular Weight (Monoisotopic): 420.2737 | AlogP: 1.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.81 | CX LogP: 1.59 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -1.49 |
| 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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