ID: ALA4450438
Chembl Id: CHEMBL4450438
Cas Number: 333759-71-0
PubChem CID: 1963235
Max Phase: Preclinical
Molecular Formula: C13H9N5O2S
Molecular Weight: 299.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H9N5O2S/c14-5-8-11(9(6-15)13(17)21-12(8)16)7-3-1-2-4-10(7)18(19)20/h1-4,11H,16-17H2
Standard InChI Key: NOIFXJYFPFGOKY-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: 299.32 | Molecular Weight (Monoisotopic): 299.0477 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 142.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.35 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -1.26 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
