| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281567
Max Phase: Preclinical
Molecular Formula: C24H30FN7O
Molecular Weight: 451.55
Associated Items:
Representations
Canonical SMILES: [11CH3]N(c1cc(N2CC[C@@H](F)C2)nc2cc(-c3cnc4c(n3)CCCC4)nn12)C1CCOCC1
Standard InChI: InChI=1S/C24H30FN7O/c1-30(17-7-10-33-11-8-17)24-13-22(31-9-6-16(25)15-31)28-23-12-20(29-32(23)24)21-14-26-18-4-2-3-5-19(18)27-21/h12-14,16-17H,2-11,15H2,1H3/t16-/m1/s1/i1-1
Standard InChI Key: LNRPQGUCPDTACZ-XNJXNPSASA-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: 451.55 | Molecular Weight (Monoisotopic): 451.2496 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.79 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.31 |
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):