| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940516
Max Phase: Preclinical
Molecular Formula: C26H31ClN8O2
Molecular Weight: 523.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CCN(C)C4)C3)ncc2C(=O)NCc2ncccn2)cc1Cl
Standard InChI: InChI=1S/C26H31ClN8O2/c1-34-10-6-26(16-34)7-11-35(17-26)25-32-14-19(24(36)31-15-22-28-8-3-9-29-22)23(33-25)30-13-18-4-5-21(37-2)20(27)12-18/h3-5,8-9,12,14H,6-7,10-11,13,15-17H2,1-2H3,(H,31,36)(H,30,32,33)
Standard InChI Key: XMOXWHBNBWOGDY-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: 523.04 | Molecular Weight (Monoisotopic): 522.2258 | AlogP: 3.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.40 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 8.87 | CX LogP: 3.19 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -1.38 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):