ID: ALA4514203
Chembl Id: CHEMBL4514203
PubChem CID: 155539293
Max Phase: Preclinical
Molecular Formula: C13H15F4NO
Molecular Weight: 277.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cc1
Standard InChI: InChI=1S/C13H15F4NO/c14-9-4-6-10(7-5-9)18-11-3-1-2-8-12(11,19)13(15,16)17/h4-7,11,18-19H,1-3,8H2/t11-,12-/m1/s1
Standard InChI Key: IESAJAZKMLPVIB-VXGBXAGGSA-N
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| Natural Product: No | Oral: No | Chemical Probe: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 277.26 | Molecular Weight (Monoisotopic): 277.1090 | AlogP: 3.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.78 | CX Basic pKa: 3.74 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.15 |
| 1. SGC Frankfurt. (2021) Data for DCP probe BAY-390, [10.6019/CHEMBL4507328] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):
