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ID: ALA1331080
Max Phase: Preclinical
Molecular Formula: C14H17N5
Molecular Weight: 255.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC2(CCCCC2)n2c(nc3ccccc32)N1
Standard InChI: InChI=1S/C14H17N5/c15-12-17-13-16-10-6-2-3-7-11(10)19(13)14(18-12)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2,(H3,15,16,17,18)
Standard InChI Key: WJHPMVORJRMNFR-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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DNA polymerase iota 116820 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Bacillus cereus 7522 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Kocuria rosea 54 Activities
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Aberrant vpr protein 14595 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: 255.32 | Molecular Weight (Monoisotopic): 255.1484 | AlogP: 2.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 3.04 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
| 2. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H.. (2012) Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins., 47 [PMID:22093758] [10.1016/j.ejmech.2011.10.034] |
| 3. Zhou Y, Ma J, Lin X, Huang XP, Wu K, Huang N.. (2016) Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome., 59 (2): [PMID:26700945] [10.1021/acs.jmedchem.5b01631] |
Source
Source(2):