ID: ALA5288161
Chembl Id: CHEMBL5288161
Max Phase: Preclinical
Molecular Formula: C22H15ClFN5O
Molecular Weight: 419.85
Associated Items:
Canonical SMILES: COc1ccc(Cl)c(-c2nc(C)c3nnc4ccc(-c5ccnc([18F])c5)cc4n23)c1
Standard InChI: InChI=1S/C22H15ClFN5O/c1-12-21-28-27-18-6-3-13(14-7-8-25-20(24)10-14)9-19(18)29(21)22(26-12)16-11-15(30-2)4-5-17(16)23/h3-11H,1-2H3/i24-1
Standard InChI Key: LAUDMPJASNSMFC-MIGPCILRSA-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: 419.85 | Molecular Weight (Monoisotopic): 419.0949 | AlogP: 5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.44 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.28 |
| 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] |
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