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ID: ALA2261615
Max Phase: Preclinical
Molecular Formula: C15H7ClF3N3O2
Molecular Weight: 353.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2ncncc21
Standard InChI: InChI=1S/C15H7ClF3N3O2/c16-10-12(13(23)9-5-20-6-21-11(9)14(10)24)22-8-3-1-7(2-4-8)15(17,18)19/h1-6,22H
Standard InChI Key: KCBJHRZWVZWRTD-UHFFFAOYSA-N
Associated Targets(Human)
HCT-15 51914 Activities
XF498 12972 Activities
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SK-MEL-2 46422 Activities
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SK-OV-3 52876 Activities
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A549 127892 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: 353.69 | Molecular Weight (Monoisotopic): 353.0179 | AlogP: 3.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.99 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.88 |
References
| 1. Ryu C, Yi Y, Choi IH, Chae MJ, Han J, Jung O, Lee C. (2004) Synthesis and Cytotoxic Activity of 6-(Substituted-Phenyl)Amino-5,8-Quinazolinediones, 13 (5): [10.1007/s00044-004-0032-8] |
Source
Source(1):