ID: ALA3989117
Chembl Id: CHEMBL3989117
PubChem CID: 134158140
Max Phase: Preclinical
Molecular Formula: C17H19ClFNO2
Molecular Weight: 323.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CN)COc1cccc(F)c1Oc1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H19ClFNO2/c1-17(2,10-20)11-21-15-5-3-4-14(19)16(15)22-13-8-6-12(18)7-9-13/h3-9H,10-11,20H2,1-2H3
Standard InChI Key: NWAKDGDFTHDUAL-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: 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: 323.80 | Molecular Weight (Monoisotopic): 323.1088 | AlogP: 4.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.65 | CX LogP: 4.30 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.84 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
