| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975058
Max Phase: Preclinical
Molecular Formula: C24H31ClN6O2
Molecular Weight: 471.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCC2CCNCC2)cc1Cl
Standard InChI: InChI=1S/C24H31ClN6O2/c1-33-21-3-2-16(8-20(21)25)11-27-22-19(23(32)28-10-15-4-6-26-7-5-15)12-29-24(30-22)31-13-17-9-18(17)14-31/h2-3,8,12,15,17-18,26H,4-7,9-11,13-14H2,1H3,(H,28,32)(H,27,29,30)
Standard InChI Key: MNEFEOJKLYSCJF-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: 471.01 | Molecular Weight (Monoisotopic): 470.2197 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.41 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 3.13 | CX LogD: 0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.12 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):