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ID: ALA3213459
Max Phase: Preclinical
Molecular Formula: C16H9BrF3N3O4
Molecular Weight: 444.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
Standard InChI: InChI=1S/C16H9BrF3N3O4/c17-10-6-4-9(5-7-10)14(24)13(15(25)16(18,19)20)22-21-11-2-1-3-12(8-11)23(26)27/h1-8,21H/b22-13-
Standard InChI Key: UWSJONFPLPIHFT-XKZIYDEJSA-N
Associated Targets(Human)
HEK293 82097 Activities
Huntingtin 19182 Activities
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Neuropeptide Y receptor type 1 5019 Activities
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Ras-related protein Rab-9A 22488 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide Y receptor type 2 3731 Activities
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Neuropeptide S receptor 15785 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 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: 444.16 | Molecular Weight (Monoisotopic): 442.9729 | AlogP: 4.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.67 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.84 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):