| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3963361
Max Phase: Preclinical
Molecular Formula: C25H33ClN6O2
Molecular Weight: 485.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)N[C@H]2CC[C@H](N)CC2)cc1Cl
Standard InChI: InChI=1S/C25H33ClN6O2/c1-34-21-7-2-16(12-20(21)26)13-28-22-19(23(33)30-18-5-3-17(27)4-6-18)14-29-24(31-22)32-11-10-25(15-32)8-9-25/h2,7,12,14,17-18H,3-6,8-11,13,15,27H2,1H3,(H,30,33)(H,28,29,31)/t17-,18-
Standard InChI Key: HFRJKYSYQXQKQU-IYARVYRRSA-N
Associated Targets(Human)
Phosphodiesterase 11A 449 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 485.03 | Molecular Weight (Monoisotopic): 484.2354 | AlogP: 3.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.40 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 3.79 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.17 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):