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ID: ALA4281575
Max Phase: Preclinical
Molecular Formula: C16H13ClO3
Molecular Weight: 288.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C16H13ClO3/c1-20-14-7-9-16(19)12(10-14)4-8-15(18)11-2-5-13(17)6-3-11/h2-10,19H,1H3/b8-4+
Standard InChI Key: DRJALWGSERGMJD-XBXARRHUSA-N
Associated Targets(Human)
HCT-8 3484 Activities
DLD-1 17511 Activities
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Hs-578T 29457 Activities
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MCF7 126967 Activities
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MCF-10A 2462 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 288.73 | Molecular Weight (Monoisotopic): 288.0553 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.19 |
References
| 1. Lu S, Obianom ON, Ai Y.. (2018) Novel hybrids derived from aspirin and chalcones potently suppress colorectal cancer in vitro and in vivo., 9 (10): [PMID:30429977] [10.1039/C8MD00284C] |
| 2. Pontes O, Costa M, Santos F, Sampaio-Marques B, Dias T, Ludovico P, Baltazar F, Proença F.. (2018) Exploitation of new chalcones and 4H-chromenes as agents for cancer treatment., 157 [PMID:30081238] [10.1016/j.ejmech.2018.07.058] |
Source
Source(1):