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ID: ALA3590526
Max Phase: Preclinical
Molecular Formula: C29H38Cl2N4O4
Molecular Weight: 577.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2c(cccc2[C@@H](O)CNCCN(C(=O)CCNCCc2ccc(Cl)c(Cl)c2)C2CCCCC2)N1
Standard InChI: InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
Standard InChI Key: WVRBXBROEPXZHF-SANMLTNESA-N
Associated Targets(Human)
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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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NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 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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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)
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PRMT7 Tchem Protein arginine N-methyltransferase 7 (86 Activities)
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PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)
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PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 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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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
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KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)
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KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
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SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 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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SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 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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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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SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 Activities)
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A549 (127892 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: 577.55 | Molecular Weight (Monoisotopic): 576.2270 | AlogP: 4.33 | #Rotatable Bonds: 13 |
| Polar Surface Area: 102.93 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 9.45 | CX LogP: 3.69 | CX LogD: 0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.04 |
References
| 1. Sweis RF, Wang Z, Algire M, Arrowsmith CH, Brown PJ, Chiang GG, Guo J, Jakob CG, Kennedy S, Li F, Maag D, Shaw B, Soni NB, Vedadi M, Pappano WN.. (2015) Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2., 6 (6): [PMID:26101576] [10.1021/acsmedchemlett.5b00124] |
Source
Source(1):