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ID: ALA204914
Max Phase: Preclinical
Molecular Formula: C20H21F2N7
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DNDI1417976
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
Standard InChI: InChI=1S/C20H21F2N7/c1-28-10-12-29(13-11-28)20-26-18(23-16-6-2-14(21)3-7-16)25-19(27-20)24-17-8-4-15(22)5-9-17/h2-9H,10-13H2,1H3,(H2,23,24,25,26,27)
Standard InChI Key: ZJFOKCJSDQHKEQ-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
microRNA 21 (64692 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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MRC5 (9203 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
dnaB Replicative DNA helicase (15 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Trypanosoma brucei brucei (13300 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: 397.43 | Molecular Weight (Monoisotopic): 397.1827 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.74 | CX Basic pKa: 7.08 | CX LogP: 5.01 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.40 |
References
| 1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR.. (2006) Triaminotriazine DNA helicase inhibitors with antibacterial activity., 16 (5): [PMID:16343901] [10.1016/j.bmcl.2005.11.076] |
| 2. PubChem BioAssay data set, |
| 3. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
Source
Source(3):