ID: ALA4547609
Chembl Id: CHEMBL4547609
PubChem CID: 73295818
Max Phase: Preclinical
Molecular Formula: C13H8F2N4S
Molecular Weight: 290.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1c(F)cccc1F
Standard InChI: InChI=1S/C13H8F2N4S/c14-8-2-1-3-9(15)11(8)10-6(4-16)12(18)20-13(19)7(10)5-17/h1-3,10H,18-19H2
Standard InChI Key: LUSAAWVZAMTAHD-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: 290.30 | Molecular Weight (Monoisotopic): 290.0438 | AlogP: 2.18 | #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: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.13 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
