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ID: ALA2204998
Max Phase: Preclinical
Molecular Formula: C29H35N7O2
Molecular Weight: 513.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Standard InChI: InChI=1S/C29H35N7O2/c1-18(2)36-26-14-22(21-6-7-27(30-15-21)35-10-8-34(5)9-11-35)13-23(25(26)17-32-36)28(37)31-16-24-19(3)12-20(4)33-29(24)38/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,31,37)(H,33,38)
Standard InChI Key: BAVPIUIORBFWSR-UHFFFAOYSA-N
Associated Targets(Human)
EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
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SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
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SETMAR Tbio Histone-lysine N-methyltransferase SETMAR (3 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 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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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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EZH1 Tchem EZH1/SUZ12/EED/AEBP2/RBBP4 complex (29 Activities)
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EZH2 Tclin EZH2/SUZ12/EED/RBBP7/RBBP4 (11 Activities)
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Associated Targets(non-human)
Dnmt3b DNA (cytosine-5)-methyltransferase 3B (8 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
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Mechanisms of Action
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Properties
| Molecular Weight: 513.65 | Molecular Weight (Monoisotopic): 513.2852 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.52 | CX LogP: 2.34 | CX LogD: 1.98 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.76 |
References
| 1. Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH.. (2012) Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2., 3 (12): [PMID:24900432] [10.1021/ml3003346] |
Source
Source(1):