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ID: ALA4086403
Max Phase: Preclinical
Molecular Formula: C22H35N5O2
Molecular Weight: 401.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Standard InChI: InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
Standard InChI Key: ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Associated Targets(Human)
METTL3 Tbio METTL3/METTL14 (156 Activities)
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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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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KMT5A Tchem N-lysine methyltransferase SETD8 (202 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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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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PRDM9 Tbio Histone-lysine N-methyltransferase PRDM9 (46 Activities)
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SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
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SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 Activities)
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SETD2 Tchem Histone-lysine N-methyltransferase SETD2 (119 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
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PRMT5 Tchem PRMT5/MEP50 complex (963 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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PRMT9 Tbio Protein arginine N-methyltransferase 9 (5 Activities)
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ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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DNMT3A Tclin DNMT3A2/3L complex (48 Activities)
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DNMT3B Tchem DNMT3B-DNMT3L complex (25 Activities)
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BCDIN3D Tbio Pre-miRNA 5'-monophosphate methyltransferase (12 Activities)
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EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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: 401.56 | Molecular Weight (Monoisotopic): 401.2791 | AlogP: 4.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 71.54 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 3.57 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.81 |
References
| 1. Xiong Y, Li F, Babault N, Dong A, Zeng H, Wu H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J.. (2017) Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase., 60 (5): [PMID:28135087] [10.1021/acs.jmedchem.6b01645] |
Source
Source(1):