ID: ALA4436893
Chembl Id: CHEMBL4436893
Cas Number: 125240-16-6
PubChem CID: 815709
Max Phase: Preclinical
Molecular Formula: C13H9FN4S
Molecular Weight: 272.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C13H9FN4S/c14-8-3-1-7(2-4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,11H,17-18H2
Standard InChI Key: COKULEMWHPDYJD-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: 272.31 | Molecular Weight (Monoisotopic): 272.0532 | AlogP: 2.04 | #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: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -1.28 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
