ID: ALA4638490
Max Phase: Preclinical
Molecular Formula: C18H21FN4O2
Molecular Weight: 344.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NC(=O)c1cncc(N2CCCC(CO)(Cc3ccc(F)cc3)C2)n1
Standard InChI: InChI=1S/C18H21FN4O2/c19-14-4-2-13(3-5-14)8-18(12-24)6-1-7-23(11-18)16-10-21-9-15(22-16)17(20)25/h2-5,9-10,24H,1,6-8,11-12H2,(H2,20,25)
Standard InChI Key: MCTLSQYQBQKNRU-UHFFFAOYSA-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: Unknown | 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: 344.39 | Molecular Weight (Monoisotopic): 344.1649 | AlogP: 1.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 0.33 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.98 |
| 1. Brown DG, Shorter J, Wobst HJ.. (2020) Emerging small-molecule therapeutic approaches for amyotrophic lateral sclerosis and frontotemporal dementia., 30 (4): [PMID:31926785] [10.1016/j.bmcl.2019.126942] |
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