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ID: ALA2261621
Max Phase: Preclinical
Molecular Formula: C14H8BrN3O2
Molecular Weight: 330.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Nc2ccc(Br)cc2)=CC(=O)c2ncncc21
Standard InChI: InChI=1S/C14H8BrN3O2/c15-8-1-3-9(4-2-8)18-11-5-12(19)13-10(14(11)20)6-16-7-17-13/h1-7,18H
Standard InChI Key: WLTBKBGCEFFMFD-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: 330.14 | Molecular Weight (Monoisotopic): 328.9800 | AlogP: 2.61 | #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: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -0.23 |
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):