ID: ALA2262116
Chembl Id: CHEMBL2262116
Cas Number: 6623-08-1
PubChem CID: 5356279
Max Phase: Preclinical
Molecular Formula: C15H9Cl3O2
Molecular Weight: 327.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C15H9Cl3O2/c16-10-4-6-15(20)12(7-10)14(19)5-2-9-1-3-11(17)8-13(9)18/h1-8,20H/b5-2+
Standard InChI Key: BKAQLPYRQWWKRT-GORDUTHDSA-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: 327.59 | Molecular Weight (Monoisotopic): 325.9668 | AlogP: 5.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.66 | CX Basic pKa: ┄ | CX LogP: 6.05 | CX LogD: 5.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
| 1. Aryapour H, Riazi GH, Foroumadi A, Ahmadian S, Shafiee A, Karima O, Mahdavi M, Emami S, Sorkhi M, Khodadady S. (2011) Biological evaluation of synthetic analogues of curcumin: chloro-substituted-2-hydroxychalcones as potential inhibitors of tubulin polymerization and cell proliferation, 20 (4): [10.1007/s00044-010-9344-z] |
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