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ID: ALA1431953
Max Phase: Preclinical
Molecular Formula: C18H12Br2N4
Molecular Weight: 444.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
Standard InChI: InChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-5-13(19)6-8-15)18(22-21-11)12-3-2-4-14(20)9-12/h2-10H,1H3
Standard InChI Key: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
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Photoreceptor-specific nuclear receptor 502 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cannabinoid CB1 receptor 20913 Activities
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G-protein coupled receptor 35 2643 Activities
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Cannabinoid CB2 receptor 16942 Activities
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G-protein coupled receptor 55 1594 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Cruzipain 33337 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Streptokinase A 5805 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 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 |
|---|
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: 444.13 | Molecular Weight (Monoisotopic): 441.9429 | AlogP: 5.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):