ID: ALA1779977
Chembl Id: CHEMBL1779977
PubChem CID: 54585521
Max Phase: Preclinical
Molecular Formula: C28H27FN4O2
Molecular Weight: 470.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(CNC(=O)C2(F)CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
Standard InChI: InChI=1S/C28H27FN4O2/c1-19-9-8-13-23(31-19)15-30-27(34)28(29)18-33(16-22-12-6-7-14-24(22)28)17-25-20(2)35-26(32-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3,(H,30,34)
Standard InChI Key: OWVOOFMBKIVSFO-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: 470.55 | Molecular Weight (Monoisotopic): 470.2118 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.50 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.42 |
| 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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