| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114833
Max Phase: Preclinical
Molecular Formula: C20H21ClFN3O2
Molecular Weight: 389.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NCC1(C(N)=O)CC1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
Standard InChI: InChI=1S/C20H21ClFN3O2/c1-2-15(25-11-20(7-8-20)19(23)27)13-5-6-14(21)16(17(13)22)18(26)12-4-3-9-24-10-12/h3-6,9-10,15,25H,2,7-8,11H2,1H3,(H2,23,27)/t15-/m1/s1
Standard InChI Key: ZSITUQUYDDKXMX-OAHLLOKOSA-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: 389.86 | Molecular Weight (Monoisotopic): 389.1306 | AlogP: 3.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.19 | CX LogP: 3.00 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.81 |
References
| 1. (2015) Pharmaceutical compounds, |
Source
Source(1):