ID: ALA4589877
Chembl Id: CHEMBL4589877
PubChem CID: 1897166
Max Phase: Preclinical
Molecular Formula: C15H12N4O2S
Molecular Weight: 312.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Oc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
Standard InChI: InChI=1S/C15H12N4O2S/c1-8(20)21-10-4-2-9(3-5-10)13-11(6-16)14(18)22-15(19)12(13)7-17/h2-5,13H,18-19H2,1H3
Standard InChI Key: NTIPTWGONIRYNT-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: 312.35 | Molecular Weight (Monoisotopic): 312.0681 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 125.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.35 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.58 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
