ID: ALA4111824
Chembl Id: CHEMBL4111824
PubChem CID: 58315763
Max Phase: Preclinical
Molecular Formula: C18H18F3N3O2
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc([C@H]2CNCCO2)cc1)c1ccc(C(F)(F)F)nc1
Standard InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)16-6-5-14(10-23-16)17(25)24-9-12-1-3-13(4-2-12)15-11-22-7-8-26-15/h1-6,10,15,22H,7-9,11H2,(H,24,25)/t15-/m1/s1
Standard InChI Key: IAKWVQYWHFPJTJ-OAHLLOKOSA-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: 365.36 | Molecular Weight (Monoisotopic): 365.1351 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 8.12 | CX LogP: 2.22 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.23 |
| 1. (2016) Substituted benzamides, |
Source(1):
