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ID: ALA1986725
Max Phase: Preclinical
Molecular Formula: C14H13BrN4O2
Molecular Weight: 349.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1
Standard InChI: InChI=1S/C14H13BrN4O2/c1-9-12(17-19-13(9)20)14(21)18-16-8-11(15)7-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,21)(H,19,20)/b11-7-,16-8-
Standard InChI Key: PQPYKRLDVAMWBH-STMIIKKGSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 1-alpha/beta 808 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Signal transducer and activator of transcription 3 3313 Activities
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Niemann-Pick C1 protein 18985 Activities
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Serine-protein kinase ATM 4198 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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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: 349.19 | Molecular Weight (Monoisotopic): 348.0222 | AlogP: 1.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.21 | CX Basic pKa: 0.59 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):