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ID: ALA3092563
Max Phase: Preclinical
Molecular Formula: C21H19ClFN5O
Molecular Weight: 411.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c([18F])cccc3Cl)nnc12
Standard InChI: InChI=1S/C21H19ClFN5O/c1-13-20-25-26-21(19-15(22)3-2-4-16(19)23)28(20)18-11-14(5-6-17(18)24-13)12-27-7-9-29-10-8-27/h2-6,11H,7-10,12H2,1H3/i23-1
Standard InChI Key: BXKLAYQKTVKJCY-VNRZBHCFSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Associated Targets(non-human)
Cerebellum 218 Activities
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Cerebrum 58 Activities
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cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1396 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.87 | Molecular Weight (Monoisotopic): 411.1262 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.83 | CX LogP: 2.61 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -2.04 |
References
| 1. Gomez L, Breitenbucher JG.. (2013) PDE2 inhibition: potential for the treatment of cognitive disorders., 23 (24): [PMID:24189054] [10.1016/j.bmcl.2013.10.014] |
| 2. 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):