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ID: ALA3212885
Max Phase: Preclinical
Molecular Formula: C15H13BrN2O
Molecular Weight: 317.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C15H13BrN2O/c1-11-3-2-4-12(9-11)10-17-18-15(19)13-5-7-14(16)8-6-13/h2-10H,1H3,(H,18,19)/b17-10+
Standard InChI Key: RBWRBAVQTUQHOZ-LICLKQGHSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 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 polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 317.19 | Molecular Weight (Monoisotopic): 316.0211 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 1.29 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):