| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115317
Max Phase: Preclinical
Molecular Formula: C21H24ClFN2O3
Molecular Weight: 406.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccc(CO)c2)c1F
Standard InChI: InChI=1S/C21H24ClFN2O3/c1-3-17(25-12(2)9-18(24)27)15-7-8-16(22)19(20(15)23)21(28)14-6-4-5-13(10-14)11-26/h4-8,10,12,17,25-26H,3,9,11H2,1-2H3,(H2,24,27)/t12-,17-/m1/s1
Standard InChI Key: BKEJRFPRBYUSFN-SJKOYZFVSA-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: 406.89 | Molecular Weight (Monoisotopic): 406.1459 | AlogP: 3.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 3.23 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.56 |
References
| 1. (2015) Pharmaceutical compounds, |
Source
Source(1):