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ID: ALA344798
Max Phase: Preclinical
Molecular Formula: C16H9BrN4O2
Molecular Weight: 369.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(n1-c1ccc(Br)cc1)C(=O)c1nccnc1C2=O
Standard InChI: InChI=1S/C16H9BrN4O2/c1-8-20-13-14(21(8)10-4-2-9(17)3-5-10)16(23)12-11(15(13)22)18-6-7-19-12/h2-7H,1H3
Standard InChI Key: NJTHVQUWJNHQFC-UHFFFAOYSA-N
Associated Targets(Human)
PC-14 387 Activities
MKN-45 2102 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: 369.18 | Molecular Weight (Monoisotopic): 367.9909 | AlogP: 2.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.66 |
References
| 1. Yoo HW, Suh ME, Park SW.. (1998) Synthesis and cytotoxicity of 2-methyl-4, 9-dihydro-1-substituted-1H-imidazo[4,5-g]quinoxaline-4,9-diones and 2,3-disubstituted-5,10-pyrazino[2,3-g]quinoxalinediones., 41 (24): [PMID:9822542] [10.1021/jm970695n] |
Source
Source(1):