ID: ALA2252833
Chembl Id: CHEMBL2252833
Cas Number: 17123-20-5
PubChem CID: 265744
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N2O2
Molecular Weight: 387.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)cc3)=C(Cl)C2=O)cc1
Standard InChI: InChI=1S/C20H16Cl2N2O2/c1-11-3-7-13(8-4-11)23-17-15(21)20(26)18(16(22)19(17)25)24-14-9-5-12(2)6-10-14/h3-10,23-24H,1-2H3
Standard InChI Key: FDVKWCMDMYJTNE-UHFFFAOYSA-N
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| 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 |
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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: 387.27 | Molecular Weight (Monoisotopic): 386.0589 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.80 | CX Basic pKa: ┄ | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.46 |
| 1. Mozaina K, Cantrell CL, Mims AB, Lax AR, Tellez MR, Osbrink WL.. (2008) Activity of 1,4-benzoquinones against formosan subterranean termites (Coptotermes formosanus)., 56 (11): [PMID:18461966] [10.1021/jf800331r] |
| 2. Kumar Batra M, Batra C, Ojha KG. (2008) Nontraditional approaches to the synthesis of some biologically active substituted p-benzoquinones, 17 (9): [10.1007/s00044-008-9101-8] |
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