ID: ALA3965665
Chembl Id: CHEMBL3965665
PubChem CID: 58315496
Max Phase: Preclinical
Molecular Formula: C19H20F3N3O3
Molecular Weight: 395.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc([C@@H]2CNCCO2)cc1)c1ccc(OCC(F)(F)F)nc1
Standard InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)12-28-17-6-5-15(10-24-17)18(26)25-9-13-1-3-14(4-2-13)16-11-23-7-8-27-16/h1-6,10,16,23H,7-9,11-12H2,(H,25,26)/t16-/m0/s1
Standard InChI Key: ASOORYLEUXUFFI-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 395.38 | Molecular Weight (Monoisotopic): 395.1457 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.12 | CX LogP: 2.35 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.52 |
| 1. (2016) Substituted benzamides, |
Source(1):
