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ID: ALA11364
Max Phase: Preclinical
Molecular Formula: C15H8Cl2N2O2
Molecular Weight: 319.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2cnccc21
Standard InChI: InChI=1S/C15H8Cl2N2O2/c16-8-1-3-9(4-2-8)19-13-12(17)14(20)10-5-6-18-7-11(10)15(13)21/h1-7,19H
Standard InChI Key: SCMGAYUCFCAGCF-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
SK-OV-3 52876 Activities
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SK-MEL-2 46422 Activities
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XF498 12972 Activities
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HCT-15 51914 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: 319.15 | Molecular Weight (Monoisotopic): 317.9963 | AlogP: 3.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: 1.68 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -0.62 |
References
| 1. Ryu CK, Lee IK, Jung SH, Lee CO.. (1999) Synthesis and cytotoxic activities of 6-chloro-7-arylamino-5,8-isoquinolinediones., 9 (8): [PMID:10328288] [10.1016/s0960-894x(99)00152-3] |
| 2. 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):