| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1779976
Max Phase: Preclinical
Molecular Formula: C28H28N4O2
Molecular Weight: 452.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
Standard InChI: InChI=1S/C28H28N4O2/c1-19-9-8-13-23(30-19)15-29-27(33)25-17-32(16-22-12-6-7-14-24(22)25)18-26-20(2)34-28(31-26)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3,(H,29,33)
Standard InChI Key: KTZOPPLFULGANJ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 8A 260 Activities
Phosphodiesterase 8B 190 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 452.56 | Molecular Weight (Monoisotopic): 452.2212 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 6.99 | CX LogP: 3.44 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.65 |
References
| 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] |
Source
Source(1):