ID: ALA3647943
Chembl Id: CHEMBL3647943
PubChem CID: 59475050
Max Phase: Preclinical
Molecular Formula: C21H20F4N2O3
Molecular Weight: 424.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCCNC(=O)/C(=C/c1c(F)cc(F)cc1F)c1ccc(F)cc1)NO
Standard InChI: InChI=1S/C21H20F4N2O3/c22-14-7-5-13(6-8-14)16(12-17-18(24)10-15(23)11-19(17)25)21(29)26-9-3-1-2-4-20(28)27-30/h5-8,10-12,30H,1-4,9H2,(H,26,29)(H,27,28)/b16-12+
Standard InChI Key: NDVGLZIKCDJIEM-FOWTUZBSSA-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: Small molecule | 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: 424.39 | Molecular Weight (Monoisotopic): 424.1410 | AlogP: 3.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 3.87 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.14 | Np Likeness Score: -0.63 |
| 1. (2013) Histone deacetylase inhibitors, |
Source(1):
