ID: ALA4530371
Chembl Id: CHEMBL4530371
PubChem CID: 673964
Max Phase: Preclinical
Molecular Formula: C12H9N5S
Molecular Weight: 255.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccncc1
Standard InChI: InChI=1S/C12H9N5S/c13-5-8-10(7-1-3-17-4-2-7)9(6-14)12(16)18-11(8)15/h1-4,10H,15-16H2
Standard InChI Key: SDDJYGNIRSAJLJ-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: 255.31 | Molecular Weight (Monoisotopic): 255.0579 | AlogP: 1.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 112.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.03 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.11 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
