ID: ALA1779989
Chembl Id: CHEMBL1779989
PubChem CID: 54581648
Max Phase: Preclinical
Molecular Formula: C24H28N4O3
Molecular Weight: 420.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
Standard InChI: InChI=1S/C24H28N4O3/c1-16-7-6-10-20(26-16)12-25-23(30)19-11-21(29)14-28(13-19)15-22-17(2)31-24(27-22)18-8-4-3-5-9-18/h3-10,19,21,29H,11-15H2,1-2H3,(H,25,30)/t19-,21-/m1/s1
Standard InChI Key: HNRIDPULJBTXKM-TZIWHRDSSA-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: 420.51 | Molecular Weight (Monoisotopic): 420.2161 | AlogP: 2.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.49 | CX Basic pKa: 7.34 | CX LogP: 1.45 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
| 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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