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ID: ALA2261617
Max Phase: Preclinical
Molecular Formula: C14H7ClN4O4
Molecular Weight: 330.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Nc2ccc([N+](=O)[O-])cc2)=C(Cl)C(=O)c2ncncc21
Standard InChI: InChI=1S/C14H7ClN4O4/c15-10-12(18-7-1-3-8(4-2-7)19(22)23)13(20)9-5-16-6-17-11(9)14(10)21/h1-6,18H
Standard InChI Key: QOASPUCDOKZVGF-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: 330.69 | Molecular Weight (Monoisotopic): 330.0156 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.62 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.96 |
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):