ID: ALA5275470
Chembl Id: CHEMBL5275470
Max Phase: Preclinical
Molecular Formula: C13H8Cl2N4O3
Molecular Weight: 339.14
Associated Items:
Canonical SMILES: Cc1ccc(Cl)cc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H8Cl2N4O3/c1-6-2-3-7(14)4-9(6)16-10-5-8(15)11-12(18-22-17-11)13(10)19(20)21/h2-5,16H,1H3
Standard InChI Key: UYPPZDBHEFQPQJ-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: | 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: 339.14 | Molecular Weight (Monoisotopic): 337.9973 | AlogP: 4.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -1.95 |
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source(1):
