| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279257
Max Phase: Preclinical
Molecular Formula: C29H26FN3O5
Molecular Weight: 515.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(=O)n(-c3ccc(OC[18F])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1
Standard InChI: InChI=1S/C29H26FN3O5/c1-17(2)38-24-6-4-5-22-26(24)29(36)32(27(22)34)14-13-25-31-23-15-18(3)7-12-21(23)28(35)33(25)19-8-10-20(11-9-19)37-16-30/h4-12,15,17H,13-14,16H2,1-3H3/i30-1
Standard InChI Key: RIJZEJXWPNGPPD-IZYGCTIASA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 515.54 | Molecular Weight (Monoisotopic): 515.1856 | AlogP: 4.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.78 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.23 |
References
| 1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH.. (2021) Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery., 64 (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115] |
Source
Source(1):