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ID: ALA1548812
Max Phase: Preclinical
Molecular Formula: C15H11Cl4NO4
Molecular Weight: 411.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1
Standard InChI: InChI=1S/C15H11Cl4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-5(2-4-6)15(23)24/h5-6H,1-4H2,(H,23,24)
Standard InChI Key: IJWOSXHQKDKDNC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.07 | Molecular Weight (Monoisotopic): 408.9442 | AlogP: 4.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.34 |
References
| 1. PubChem BioAssay data set, |
