ID: ALA4635203
Chembl Id: CHEMBL4635203
PubChem CID: 45223816
Max Phase: Preclinical
Molecular Formula: C24H31FN2O4
Molecular Weight: 430.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(Cc3ccc(F)c(OC)c3)C2)cc(OC)c1
Standard InChI: InChI=1S/C24H31FN2O4/c1-29-20-12-19(13-21(14-20)30-2)26-24(28)9-7-17-5-4-10-27(15-17)16-18-6-8-22(25)23(11-18)31-3/h6,8,11-14,17H,4-5,7,9-10,15-16H2,1-3H3,(H,26,28)
Standard InChI Key: MSRNULIQIBVDIP-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: 430.52 | Molecular Weight (Monoisotopic): 430.2268 | AlogP: 4.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: 8.00 | CX LogP: 3.80 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.48 |
| 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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