| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115044
Max Phase: Preclinical
Molecular Formula: C20H22ClFN4O2
Molecular Weight: 404.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F)C1CC1
Standard InChI: InChI=1S/C20H22ClFN4O2/c1-10(8-16(24)27)26-19(11-2-3-11)13-5-6-14(21)17(18(13)22)20(28)15-7-4-12(23)9-25-15/h4-7,9-11,19,26H,2-3,8,23H2,1H3,(H2,24,27)/t10-,19-/m1/s1
Standard InChI Key: WRJZLGOXOWXTII-GIGQVBGESA-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: 404.87 | Molecular Weight (Monoisotopic): 404.1415 | AlogP: 2.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 2.24 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -0.81 |
References
| 1. (2015) Pharmaceutical compounds, |
Source
Source(1):