ID: ALA5266641
Chembl Id: CHEMBL5266641
Max Phase: Preclinical
Molecular Formula: C20H21N5
Molecular Weight: 331.42
Associated Items:
Canonical SMILES: Cc1ccc(C)n2nc(CCc3nc(-c4ccccc4)cn3[11CH3])nc12
Standard InChI: InChI=1S/C20H21N5/c1-14-9-10-15(2)25-20(14)22-18(23-25)11-12-19-21-17(13-24(19)3)16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3/i3-1
Standard InChI Key: AZOOBRKWMCUHJL-KTXUZGJCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 331.42 | Molecular Weight (Monoisotopic): 331.1797 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.90 | CX LogP: 4.74 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.70 |
| 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] |
| 2. Amin HS, Parikh PK, Ghate MD.. (2021) Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress., 214 [PMID:33581555] [10.1016/j.ejmech.2021.113155] |
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