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ID: ALA3397332
Max Phase: Preclinical
Molecular Formula: C24H29N9O4S
Molecular Weight: 539.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/m0/s1
Standard InChI Key: RFDAVSSCZOJXSE-VQNOAORESA-N
Associated Targets(Human)
SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
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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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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 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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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 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: 539.62 | Molecular Weight (Monoisotopic): 539.2063 | AlogP: 0.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 203.11 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 8.41 | CX LogP: -0.67 | CX LogD: -1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -0.22 |
References
| 1. Kung PP, Huang B, Zehnder L, Tatlock J, Bingham P, Krivacic C, Gajiwala K, Diehl W, Yu X, Maegley KA.. (2015) SAH derived potent and selective EZH2 inhibitors., 25 (7): [PMID:25746813] [10.1016/j.bmcl.2015.02.017] |
Source
Source(1):