| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3945848
Max Phase: Preclinical
Molecular Formula: C26H30ClN7O2
Molecular Weight: 508.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CCC4)CC3)ncc2C(=O)NCc2ncccn2)cc1Cl
Standard InChI: InChI=1S/C26H30ClN7O2/c1-36-21-5-4-18(14-20(21)27)15-30-23-19(24(35)31-17-22-28-10-3-11-29-22)16-32-25(33-23)34-12-8-26(9-13-34)6-2-7-26/h3-5,10-11,14,16H,2,6-9,12-13,15,17H2,1H3,(H,31,35)(H,30,32,33)
Standard InChI Key: QMKYSIPXVNLFRI-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: 508.03 | Molecular Weight (Monoisotopic): 507.2150 | AlogP: 4.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 5.61 | CX LogP: 4.45 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.34 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):