| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3941090
Max Phase: Preclinical
Molecular Formula: C26H34ClN5O3
Molecular Weight: 500.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCC2CCC(O)CC2)cc1Cl
Standard InChI: InChI=1S/C26H34ClN5O3/c1-35-22-7-4-18(12-21(22)27)14-28-23-20(24(34)29-13-17-2-5-19(33)6-3-17)15-30-25(31-23)32-11-10-26(16-32)8-9-26/h4,7,12,15,17,19,33H,2-3,5-6,8-11,13-14,16H2,1H3,(H,29,34)(H,28,30,31)
Standard InChI Key: QNVSPXGOOGMOHU-UHFFFAOYSA-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: 500.04 | Molecular Weight (Monoisotopic): 499.2350 | AlogP: 4.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.60 | CX LogP: 4.21 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -0.95 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):