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ID: ALA3780926
Max Phase: Preclinical
Molecular Formula: C14H22N2
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCN1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2
Standard InChI Key: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Associated Targets(Human)
Protein arginine N-methyltransferase 6 321 Activities
Histone-arginine methyltransferase CARM1 564 Activities
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Histone-lysine N-methyltransferase ASH1L 468 Activities
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Pre-miRNA 5'-monophosphate methyltransferase 12 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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DNMT3A2/3L complex 48 Activities
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DNMT3B-DNMT3L complex 25 Activities
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Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Histone-lysine N-methyltransferase MLL3 36 Activities
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Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific 52 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Histone-lysine N-methyltransferase NSD3 55 Activities
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Histone-lysine N-methyltransferase PRDM9 46 Activities
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Histone-lysine N-methyltransferase SETD2 119 Activities
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Histone-lysine N-methyltransferase SETD7 390 Activities
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N-lysine methyltransferase SETD8 202 Activities
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Histone-lysine N-methyltransferase SETDB1 88 Activities
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N-lysine methyltransferase SMYD2 395 Activities
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Histone-lysine N-methyltransferase SMYD3 260 Activities
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Histone-lysine N-methyltransferase SUV39H1 101 Activities
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Histone-lysine N-methyltransferase SUV39H2 524 Activities
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Histone-lysine N-methyltransferase SUV420H1 49 Activities
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Histone-lysine N-methyltransferase SUV420H2 49 Activities
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Protein-arginine N-methyltransferase 1 867 Activities
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Protein arginine N-methyltransferase 3 219 Activities
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Protein arginine N-methyltransferase 5 1273 Activities
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Protein arginine N-methyltransferase 7 86 Activities
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Protein arginine N-methyltransferase 8 122 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: 218.34 | Molecular Weight (Monoisotopic): 218.1783 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.50 | CX LogP: 2.11 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.62 |
References
| 1. Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M.. (2016) Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor., 59 (3): [PMID:26824386] [10.1021/acs.jmedchem.5b01772] |
Source
Source(1):