ID: ALA1779980
Chembl Id: CHEMBL1779980
PubChem CID: 54582638
Max Phase: Preclinical
Molecular Formula: C23H26N4O4S
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)CCS2(=O)=O)n1
Standard InChI: InChI=1S/C23H26N4O4S/c1-16-7-6-10-19(25-16)13-24-22(28)21-15-27(11-12-32(21,29)30)14-20-17(2)31-23(26-20)18-8-4-3-5-9-18/h3-10,21H,11-15H2,1-2H3,(H,24,28)
Standard InChI Key: ZXYMRZJJTFYWLQ-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: 454.55 | Molecular Weight (Monoisotopic): 454.1675 | AlogP: 2.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.37 | CX Basic pKa: 4.85 | CX LogP: 0.95 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.81 |
| 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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