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ID: ALA204595
Max Phase: Preclinical
Molecular Formula: C21H25N7O
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H25N7O/c1-3-7-17(8-4-1)23-20-25-19(22-11-12-28-13-15-29-16-14-28)26-21(27-20)24-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,22,23,24,25,26,27)
Standard InChI Key: ZHTRWWCLHQXSRF-UHFFFAOYSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 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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POLI Tchem DNA polymerase iota (116820 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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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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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ampC Beta-lactamase AmpC (62480 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 |
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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: 391.48 | Molecular Weight (Monoisotopic): 391.2121 | AlogP: 3.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 6.15 | CX LogP: 4.04 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.35 |
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. Zheng M, Xu C, Ma J, Sun Y, Du F, Liu H, Lin L, Li C, Ding J, Chen K, Jiang H.. (2007) Synthesis and antitumor evaluation of a novel series of triaminotriazine derivatives., 15 (4): [PMID:17157510] [10.1016/j.bmc.2006.11.028] |
| 3. PubChem BioAssay data set, |
Source
Source(2):