ID: ALA1269968
Chembl Id: CHEMBL1269968
PubChem CID: 1905516
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O4
Molecular Weight: 432.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1Cl
Standard InChI: InChI=1S/C24H17ClN2O4/c25-20-12-6-4-9-17(20)15-31-21-13-7-5-8-16(21)14-19-22(28)26-24(30)27(23(19)29)18-10-2-1-3-11-18/h1-14H,15H2,(H,26,28,30)/b19-14-
Standard InChI Key: SGBFOKFFNWJOAV-RGEXLXHISA-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: 432.86 | Molecular Weight (Monoisotopic): 432.0877 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.71 | CX Basic pKa: ┄ | CX LogP: 4.84 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.51 |
| 1. Choi H, Lee Y, Park H, Oh DS.. (2010) Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening., 20 (21): [PMID:20850306] [10.1016/j.bmcl.2010.08.116] |
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