ID: ALA4463852
Chembl Id: CHEMBL4463852
PubChem CID: 40636976
Max Phase: Preclinical
Molecular Formula: C11H9Cl2N3S
Molecular Weight: 286.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Sc1nnc(C2CC2)n1-c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C11H9Cl2N3S/c12-8-4-3-7(5-9(8)13)16-10(6-1-2-6)14-15-11(16)17/h3-6H,1-2H2,(H,15,17)
Standard InChI Key: JVXFZQSSGQJMKC-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 |
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| Molecular Weight: 286.19 | Molecular Weight (Monoisotopic): 284.9894 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: 1.75 | CX LogP: 3.66 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -2.29 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
