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ID: ALA5170450
Max Phase: Preclinical
Molecular Formula: C28H41N5O3
Molecular Weight: 495.67
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Standard InChI: InChI=1S/C28H41N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h5,17-21H,1,6-16H2,2-4H3,(H2,29,30,31,34)
Standard InChI Key: FNRUPVONTWZCGL-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 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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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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SETD1B Tbio Histone-lysine N-methyltransferase SETD1B (7 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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SETD2 Tchem Histone-lysine N-methyltransferase SETD2 (119 Activities)
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KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
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SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 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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MDA-MB-231 (73002 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 495.67 | Molecular Weight (Monoisotopic): 495.3209 | AlogP: 4.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.96 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 9.65 | CX LogP: 3.16 | CX LogD: -0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.10 |
References
| 1. Park KS, Xiong Y, Yim H, Velez J, Babault N, Kumar P, Liu J, Jin J.. (2022) Discovery of the First-in-Class G9a/GLP Covalent Inhibitors., 65 (15.0): [PMID:35763668] [10.1021/acs.jmedchem.2c00652] |
Source
Source(1):