ID: ALA5271950
Chembl Id: CHEMBL5271950
Max Phase: Preclinical
Molecular Formula: C20H16FN5
Molecular Weight: 345.38
Associated Items:
Canonical SMILES: Nc1ccc(Nc2cc(-c3[nH]cnc3-c3ccc(F)cc3)ccn2)cc1
Standard InChI: InChI=1S/C20H16FN5/c21-15-3-1-13(2-4-15)19-20(25-12-24-19)14-9-10-23-18(11-14)26-17-7-5-16(22)6-8-17/h1-12H,22H2,(H,23,26)(H,24,25)
Standard InChI Key: CGNKYRTVBHREGA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 345.38 | Molecular Weight (Monoisotopic): 345.1390 | AlogP: 4.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.69 | CX Basic pKa: 6.04 | CX LogP: 3.59 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.02 |
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source(1):
