| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288781
Max Phase: Preclinical
Molecular Formula: C15H10ClFO2
Molecular Weight: 276.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cc(F)ccc1O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H10ClFO2/c16-12-4-1-10(2-5-12)14(18)7-3-11-9-13(17)6-8-15(11)19/h1-9,19H/b7-3+
Standard InChI Key: YAWSBJRDISDXLA-XVNBXDOJSA-N
Associated Targets(Human)
HCT-8 3484 Activities
DLD-1 17511 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 276.69 | Molecular Weight (Monoisotopic): 276.0353 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.64 |
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] |
Source
Source(1):