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ID: ALA1488628
Max Phase: Preclinical
Molecular Formula: C16H27N5
Molecular Weight: 289.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1
Standard InChI: InChI=1S/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3
Standard InChI Key: KAJCFZUIUCDMNV-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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MAP kinase ERK2 25055 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase eta 21678 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Ataxin-2 54410 Activities
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S-100 protein beta chain 30 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Anthrax lethal factor 7585 Activities
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Beta-lactamase AmpC 62480 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
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Mechanisms of Action
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Properties
| Molecular Weight: 289.43 | Molecular Weight (Monoisotopic): 289.2266 | AlogP: 0.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.27 | CX LogP: 1.05 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.92 |
References
| 1. PubChem BioAssay data set, |
| 2. Yoshimura C, Miyafusa T, Tsumoto K.. (2013) Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells., 21 (5): [PMID:23375094] [10.1016/j.bmc.2012.12.042] |
Source
Source(2):