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ID: ALA2261614
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O3
Molecular Weight: 329.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1
Standard InChI: InChI=1S/C16H12ClN3O3/c1-2-23-10-5-3-9(4-6-10)20-14-12(17)16(22)13-11(15(14)21)7-18-8-19-13/h3-8,20H,2H2,1H3
Standard InChI Key: PPVQCOYCPFSWOH-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: 329.74 | Molecular Weight (Monoisotopic): 329.0567 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -0.78 |
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):