ID: ALA4525320
Chembl Id: CHEMBL4525320
Cas Number: 326899-80-3
PubChem CID: 2783820
Max Phase: Preclinical
Molecular Formula: C6H4BrN3O5
Molecular Weight: 278.02
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(Br)c([N+](=O)[O-])nc1[N+](=O)[O-]
Standard InChI: InChI=1S/C6H4BrN3O5/c1-15-4-2-3(7)5(9(11)12)8-6(4)10(13)14/h2H,1H3
Standard InChI Key: SRZZCSXOCJYUDB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 278.02 | Molecular Weight (Monoisotopic): 276.9334 | AlogP: 1.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: -0.74 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
