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ID: ALA4561402
Max Phase: Preclinical
Molecular Formula: C16H21BrN2O
Molecular Weight: 337.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC2(CCCN(C(=O)c3cccc(Br)c3)C2)C1
Standard InChI: InChI=1S/C16H21BrN2O/c1-18-9-7-16(11-18)6-3-8-19(12-16)15(20)13-4-2-5-14(17)10-13/h2,4-5,10H,3,6-9,11-12H2,1H3
Standard InChI Key: ZQFWTPXZOLIWPR-UHFFFAOYSA-N
Associated Targets(Human)
EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
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PRDM9 Tbio Histone-lysine N-methyltransferase PRDM9 (46 Activities)
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SETD2 Tchem Histone-lysine N-methyltransferase SETD2 (119 Activities)
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SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
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SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
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SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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KMT2C Tbio Histone-lysine N-methyltransferase MLL3 (36 Activities)
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NSD1 Tbio Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific (52 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT7 Tchem Protein arginine N-methyltransferase 7 (86 Activities)
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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)
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METTL21A Tbio Protein N-lysine methyltransferase METTL21A (29 Activities)
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VCPKMT Tbio Protein-lysine methyltransferase METTL21D (26 Activities)
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KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)
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KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
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SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 337.26 | Molecular Weight (Monoisotopic): 336.0837 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 2.59 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.08 |
References
| 1. Zhou H, Che X, Bao G, Wang N, Peng L, Barnash KD, Frye SV, James LI, Bai X.. (2016) Design, synthesis, and protein methyltransferase activity of a unique set of constrained amine containing compounds., 26 (18): [PMID:27528434] [10.1016/j.bmcl.2016.08.004] |
Source
Source(1):