ID: ALA4461222
Chembl Id: CHEMBL4461222
PubChem CID: 689385
Max Phase: Preclinical
Molecular Formula: C14H9F3N4S
Molecular Weight: 322.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C14H9F3N4S/c15-14(16,17)10-4-2-1-3-7(10)11-8(5-18)12(20)22-13(21)9(11)6-19/h1-4,11H,20-21H2
Standard InChI Key: IEZFPYLINBWXPK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.31 | Molecular Weight (Monoisotopic): 322.0500 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.35 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -1.20 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
