ID: ALA4569611
Chembl Id: CHEMBL4569611
Cas Number: 123518-02-5
PubChem CID: 689304
Max Phase: Preclinical
Molecular Formula: C11H8N4OS
Molecular Weight: 244.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccco1
Standard InChI: InChI=1S/C11H8N4OS/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(15)17-10(6)14/h1-3,9H,14-15H2
Standard InChI Key: CKVCOHNMMGJPQE-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 244.28 | Molecular Weight (Monoisotopic): 244.0419 | AlogP: 1.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 112.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.33 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -1.20 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
