| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115214
Max Phase: Preclinical
Molecular Formula: C21H25ClFN3O2
Molecular Weight: 405.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)C[C@@H](N)C(C)C)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
Standard InChI: InChI=1S/C21H25ClFN3O2/c1-4-17(26-18(27)10-16(24)12(2)3)14-7-8-15(22)19(20(14)23)21(28)13-6-5-9-25-11-13/h5-9,11-12,16-17H,4,10,24H2,1-3H3,(H,26,27)/t16-,17+/m1/s1
Standard InChI Key: DKZVASCRSGFLNK-SJORKVTESA-N
Associated Targets(non-human)
Genome polyprotein 903 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 405.90 | Molecular Weight (Monoisotopic): 405.1619 | AlogP: 4.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.08 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 9.22 | CX LogP: 3.46 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.92 |
References
| 1. (2015) Pharmaceutical compounds, |
Source
Source(1):