ID: ALA2426722
Chembl Id: CHEMBL2426722
PubChem CID: 356304
Max Phase: Preclinical
Molecular Formula: C12H7ClN4O3
Molecular Weight: 290.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c2nonc12
Standard InChI: InChI=1S/C12H7ClN4O3/c13-7-1-3-8(4-2-7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12/h1-6,14H
Standard InChI Key: BOAJDMIDSSIIGG-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: Small molecule | 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: 290.67 | Molecular Weight (Monoisotopic): 290.0207 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -1.92 |
| 1. Xie F, Li BX, Broussard C, Xiao X.. (2013) Identification, synthesis and evaluation of substituted benzofurazans as inhibitors of CREB-mediated gene transcription., 23 (19): [PMID:23953193] [10.1016/j.bmcl.2013.07.053] |
| 2. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
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