| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114640
Max Phase: Preclinical
Molecular Formula: C22H23ClFN5O2
Molecular Weight: 443.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(-n3cccn3)nc2)c1F
Standard InChI: InChI=1S/C22H23ClFN5O2/c1-3-17(28-13(2)11-18(25)30)15-6-7-16(23)20(21(15)24)22(31)14-5-8-19(26-12-14)29-10-4-9-27-29/h4-10,12-13,17,28H,3,11H2,1-2H3,(H2,25,30)/t13-,17-/m1/s1
Standard InChI Key: NZFCXHVGXYVCHG-CXAGYDPISA-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: 443.91 | Molecular Weight (Monoisotopic): 443.1524 | AlogP: 3.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 3.46 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.80 |
References
| 1. (2015) Pharmaceutical compounds, |
Source
Source(1):