ID: ALA1601604
Chembl Id: CHEMBL1601604
PubChem CID: 4795636
Max Phase: Preclinical
Molecular Formula: C22H20FNO
Molecular Weight: 333.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C22H20FNO/c1-24(16-17-12-14-20(23)15-13-17)22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
Standard InChI Key: YPFHKFJGYKXTIY-UHFFFAOYSA-N
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| 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 |
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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: 333.41 | Molecular Weight (Monoisotopic): 333.1529 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.18 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
