ID: ALA4213362
Chembl Id: CHEMBL4213362
PubChem CID: 145964868
Max Phase: Preclinical
Molecular Formula: C21H11Cl4NO2
Molecular Weight: 451.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1Cc1ccccc1
Standard InChI: InChI=1S/C21H11Cl4NO2/c22-16-14-15(17(23)19(25)18(16)24)21(28)26(20(14)27)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2
Standard InChI Key: DBWZHVPXGSXIOF-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: 451.14 | Molecular Weight (Monoisotopic): 448.9544 | AlogP: 6.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -0.43 |
| 1. Nomura S, Endo-Umeda K, Fujii S, Makishima M, Hashimoto Y, Ishikawa M.. (2018) Structural development of tetrachlorophthalimides as liver X receptor β (LXRβ)-selective agonists with improved aqueous solubility., 28 (4): [PMID:29398545] [10.1016/j.bmcl.2017.12.024] |
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