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ID: ALA1565180
Max Phase: Preclinical
Molecular Formula: C14H10BrN5O
Molecular Weight: 344.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(N=Nc2n[nH]c(-c3ccc(Br)cc3)n2)cc1
Standard InChI: InChI=1S/C14H10BrN5O/c15-10-3-1-9(2-4-10)13-16-14(20-18-13)19-17-11-5-7-12(21)8-6-11/h1-8,21H,(H,16,18,20)
Standard InChI Key: SNQXAJCVPFECRN-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
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
| 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: 344.17 | Molecular Weight (Monoisotopic): 343.0069 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):